Pendetide hydrochloride

CAS Number: 159489-28-8

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NCC(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H](CCCCNC(CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)=O)C(O)=O)=O)=O.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.C31H47N7O14

Molecular Weight

741.749

Drug-likeness

-20.71

CAS

159489-28-8

InChI key

JMNLEUSKHHGBMQ-SJEIDVEUSA-N

SMILES

NCC(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H](CCCCNC(CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)=O)C(O)=O)=O)=O.Cl

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	159489-28-8
Molecule Name	Pendetide hydrochloride
Molecular Formula	HCl.C31H47N7O14
SMILES	NCC(N[C@@H](Cc(cc1)ccc1O)C(N[C@@H](CCCCNC(CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)=O)C(O)=O)=O)=O.Cl
InChI	InChI=1S/C31H47N7O14.ClH/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49;/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,4
InChI Key	JMNLEUSKHHGBMQ-SJEIDVEUSA-N
CanonicalSyTyLFy	38466aa3083d439c
TotalMolweight	778.21
Molecular Weight	741.749
MonoisotopicMass	741.318103
CLogP	-11.05
CLogS	1.197
H Acceptors	21
H Donors	10
TotalSurfaceArea	558.56
Relative PSA	0.43544
PolarSurfaceArea	329.77
Drug-likeness	-20.71
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.51923
Molecula Flexibility	0.7138
Molecular Complexity	0.78992
Fragments	2
Non HAtoms	52
NonCHAtoms	21
Electronegative Atoms	21
StereoCenters	2
Rotatable Bond	28
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	27
Symmetricatoms	6
Amides	3
Amines	4
AlkylAmines	4
BasicNitrogens	4
AcidicOxygens	5
StereoCon	this enantiomer

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