(6R)-7-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]-[(1S)-2-[bis[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula:C37H52N9O14Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none (6R)-7-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]-[(1S)-2-[bis[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is not a drug-like molecule.

MolName	(6R)-7-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]-[(1S)-2-[bis[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MolecularFormula	C37H52N9O14Cl
Smiles	CC(N(CCC[C@@H](C(N([C@H](C(N(C([C@H](CCCN(C(C)=O)O)N)=O)C([C@H](CCCN(C(C)=O)O)N)=O)=O)c(cc1)ccc1O)C([C@@H](CC1)N2C(C(O)=O)=C1Cl)C2=O)=O)N)O)=O
InChI	InChI=1S/C37H52ClN9O14/c1-19(48)42(59)16-4-7-25(39)32(52)46(31-28-15-14-24(38)30(37(57)58)45(28)36(31)56)29(22-10-12-23(51)13-11-22)35(55)47(33(53)26(40)8-5-17-43(60)20(2)49)34(54)27(41)9-6-18-44(61)21(3)50/h10-13,25-29,31,51,59-61H,4-9,14-18,39-41H2,1-3H
InChIK	BYWCMJGUZFWZBL-XZZUKVBXSA-N
TotalMolweight	882.322
Molweight	882.322
MonoisotopicMass	881.332228
CLogP	-9.3871
CLogS	-2.261
H Acceptors	23
H Donors	8
TotalSurfaceArea	626.6
Relative PSA	0.39893
PolarSurfaceArea	352.28
Druglikeness	0.34009
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	3-halo-enone
Shape Index	0.32787
Fragments	1
Non HAtoms	61
NonCHAtoms	24
Electronegative Atoms	24
StereoCenters	6
Rotatable Bond	20
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	28
Symmetricatoms	14
Amides	3
Amines	3
AlkylAmines	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon	unknown chirality

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1 - (6R)-7-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]-[(1S)-2-[bis[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | 2 - (6R)-7-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]-[(1S)-2-[bis[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Request More Details | (6R)-7-[[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]-[(1S)-2-[bis[(2S)-5-[acetyl(hydroxy)amino]-2-aminopentanoyl]amino]-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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