N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide

C37H45N7O6 — CID 44507447

About N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44507447) has the molecular formula C37H45N7O6 and a molecular weight of 683.81 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44507447
• Molecular Formula: C37H45N7O6
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.34
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)O2
• InChI: InChI=1S/C37H45N7O6/c1-22-18-44(23(2)21-45)34(46)17-28-16-29(39-37(48)41-35-24(3)42-50-25(35)4)14-15-32(28)49-33(22)20-43(5)19-26-10-12-27(13-11-26)36(47)40-31-9-7-6-8-30(31)38/h6-16,22-23,33,45H,17-21,38H2,1-5H3,(H,40,47)(H2,39,41,48)/t22-,23-,33+/m0/s1
• InChIKey: ASFCNGPCFZITAY-VYLNZKQVSA-N
• XLogP: 5.05
• TPSA: 175.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide (CID 44507447) is N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)Nc3ccccc3N)cc1)O2.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is ASFCNGPCFZITAY-VYLNZKQVSA-N. The full InChI is InChI=1S/C37H45N7O6/c1-22-18-44(23(2)21-45)34(46)17-28-16-29(39-37(48)41-35-24(3)42-50-25(35)4)14-15-32(28)49-33(22)20-43(5)19-26-10-12-27(13-11-26)36(47)40-31-9-7-6-8-30(31)38/h6-16,22-23,33,45H,17-21,38H2,1-5H3,(H,40,47)(H2,39,41,48)/t22-,23-,33+/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 683.81 g/mol, XLogP of 5.05, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3S)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44507447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).