(2R,3S,4S)-N-(2-(Butylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide

CAS Number: 161510-39-0

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CCCCN[C@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)C(N[C@@H](C(C)C)C(NCc1ccccc1)=O)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C40H55N5O6

Molecular Weight

701.906

Drug-likeness

-17.192

CAS

161510-39-0

InChI key

OGBBCDCRCVTNKS-YQYWCZHNSA-N

SMILES

CCCCN[C@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)C(N[C@@H](C(C)C)C(NCc1ccccc1)=O)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	161510-39-0
Molecule Name	(2R,3S,4S)-N-(2-(Butylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
Molecular Formula	C40H55N5O6
SMILES	CCCCN[C@H]([C@@H]([C@H](Cc1ccccc1)NC([C@H](C(C)C)NC(OCc1ccccc1)=O)=O)O)C(N[C@@H](C(C)C)C(NCc1ccccc1)=O)=O
InChI	InChI=1S/C40H55N5O6/c1-6-7-23-41-35(39(49)44-33(27(2)3)37(47)42-25-30-19-13-9-14-20-30)36(46)32(24-29-17-11-8-12-18-29)43-38(48)34(28(4)5)45-40(50)51-26-31-21-15-10-16-22-31/h8-22,27-28,32-36,41,46H,6-7,23-26H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t
InChI Key	OGBBCDCRCVTNKS-YQYWCZHNSA-N
CanonicalSyTyLFy	358a26d80d584f61
TotalMolweight	701.906
Molecular Weight	701.906
MonoisotopicMass	701.415235
CLogP	3.9443
CLogS	-6.416
H Acceptors	11
H Donors	6
TotalSurfaceArea	568.79
Relative PSA	0.23306
PolarSurfaceArea	157.89
Drug-likeness	-17.192
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.47059
Molecula Flexibility	0.557
Molecular Complexity	0.84822
Fragments	1
Non HAtoms	51
NonCHAtoms	11
Electronegative Atoms	11
StereoCenters	5
Rotatable Bond	21
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	21
Symmetricatoms	8
Amides	4
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon	this enantiomer

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
1000-43-7	high	high	high	C8H18Cl2Si	213.223	-31.848	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
1000018-71-2	none	none	high	C14H19N3O4	293.322	-2.5213	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100003-85-8	high	high	none	C13H8N2OCl2S	311.192	1.0858	ChemrytIQ
100-87-8	none	none	none	C7H8O3S	172.204	-10.732	ChemrytIQ
100-25-4	none	none	none	C6H4N2O4	168.108	-7.74	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100012-49-5	none	none	none	C10H2O4Br4	505.738	-8.4981	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000269-66-8	none	none	none	C12H20N4	220.319	0.5423	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-95-8	none	none	none	Cl.C23H41N2O	361.592	-17.647	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
100004-78-2	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ