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

C37H49N5O7S — CID 54614555

IUPACN'-(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
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C37H49N5O7S/c1-25-14-17-30(18-15-25)50(47,48)41(4)23-34-26(2)22-42(27(3)24-43)37(46)21-28-20-29(16-19-33(28)49-34)39-35(44)12-6-5-7-13-36(45)40-32-11-9-8-10-31(32)38/h8-11,14-20,26-27,34,43H,5-7,12-13,21-24,38H2,1-4H3,(H,39,44)(H,40,45)/t26-,27+,34+/m0/s1
InChIKeyBAOGBMQKQKDZEH-RCUDDFTLSA-N
MW707.89 g/mol
LogP4.57
Rot. Bonds14

About 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

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 (PubChem CID 54614555) has the molecular formula C37H49N5O7S and a molecular weight of 707.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID54614555
Molecular FormulaC37H49N5O7S
Molecular Weight707.89 g/mol
Exact Mass707.34
IUPAC NameN'-(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
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C37H49N5O7S/c1-25-14-17-30(18-15-25)50(47,48)41(4)23-34-26(2)22-42(27(3)24-43)37(46)21-28-20-29(16-19-33(28)49-34)39-35(44)12-6-5-7-13-36(45)40-32-11-9-8-10-31(32)38/h8-11,14-20,26-27,34,43H,5-7,12-13,21-24,38H2,1-4H3,(H,39,44)(H,40,45)/t26-,27+,34+/m0/s1
InChIKeyBAOGBMQKQKDZEH-RCUDDFTLSA-N
XLogP4.57
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.89
LogP ≤ 54.57
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-[(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 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)-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-[(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
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
N'-(2-aminophenyl)-N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507757
N'-(2-aminophenyl)-N-[(2R,3R)-2-[[benzyl(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 44507756
N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
CID 54614060
N-[(2S,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]-4-(dimethylamino)butanamide
CID 54614059
N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclohexylmethyl(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 44507093
N'-(2-aminophenyl)-N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507286
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-(dimethylamino)butanamide
CID 54614072
N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44506643
N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of 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?
The InChIKey is BAOGBMQKQKDZEH-RCUDDFTLSA-N. The full InChI is InChI=1S/C37H49N5O7S/c1-25-14-17-30(18-15-25)50(47,48)41(4)23-34-26(2)22-42(27(3)24-43)37(46)21-28-20-29(16-19-33(28)49-34)39-35(44)12-6-5-7-13-36(45)40-32-11-9-8-10-31(32)38/h8-11,14-20,26-27,34,43H,5-7,12-13,21-24,38H2,1-4H3,(H,39,44)(H,40,45)/t26-,27+,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 707.89 g/mol, XLogP of 4.57, 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-[(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 is sourced from PubChem (CID 54614555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).