N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

C35H44ClN5O7S — CID 44506281

IUPACN'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)28-19-26(38-33(43)11-5-4-6-12-34(44)39-30-10-8-7-9-29(30)37)15-18-31(28)48-32(23)21-40(3)49(46,47)27-16-13-25(36)14-17-27/h7-10,13-19,23-24,32,42H,4-6,11-12,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,32+/m1/s1
InChIKeyRHYTZGVPXCXTDU-FXZPAHAQSA-N
MW714.28 g/mol
LogP4.99
Rot. Bonds14

About N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (PubChem CID 44506281) has the molecular formula C35H44ClN5O7S and a molecular weight of 714.28 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
PubChem CID44506281
Molecular FormulaC35H44ClN5O7S
Molecular Weight714.28 g/mol
Exact Mass713.26
IUPAC NameN'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)28-19-26(38-33(43)11-5-4-6-12-34(44)39-30-10-8-7-9-29(30)37)15-18-31(28)48-32(23)21-40(3)49(46,47)27-16-13-25(36)14-17-27/h7-10,13-19,23-24,32,42H,4-6,11-12,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,32+/m1/s1
InChIKeyRHYTZGVPXCXTDU-FXZPAHAQSA-N
XLogP4.99
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.28
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-aminophenyl)-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506293
N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507221
N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 54614555
N'-(2-aminophenyl)-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]heptanediamide
CID 44506629
N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 54631249
N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506177
N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506202
N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506201
N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506204
N'-(2-aminophenyl)-N-[(2R,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44506213
N'-(2-aminophenyl)-N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
CID 44507047
N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507329

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CID 44506281) is N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?
The InChIKey is RHYTZGVPXCXTDU-FXZPAHAQSA-N. The full InChI is InChI=1S/C35H44ClN5O7S/c1-23-20-41(24(2)22-42)35(45)28-19-26(38-33(43)11-5-4-6-12-34(44)39-30-10-8-7-9-29(30)37)15-18-31(28)48-32(23)21-40(3)49(46,47)27-16-13-25(36)14-17-27/h7-10,13-19,23-24,32,42H,4-6,11-12,20-22,37H2,1-3H3,(H,38,43)(H,39,44)/t23-,24+,32+/m1/s1.
What are the key properties of N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide?
N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide has a molecular weight of 714.28 g/mol, XLogP of 4.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide is sourced from PubChem (CID 44506281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).