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

C38H50N6O5 — CID 44508013

About N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-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 44508013) has the molecular formula C38H50N6O5 and a molecular weight of 670.86 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-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: 44508013
• Molecular Formula: C38H50N6O5
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.38
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C38H50N6O5/c1-25-21-44(26(2)24-45)36(46)20-29-19-31(41-38(48)40-30-9-5-4-6-10-30)17-18-34(29)49-35(25)23-43(3)22-27-13-15-28(16-14-27)37(47)42-33-12-8-7-11-32(33)39/h7-8,11-19,25-26,30,35,45H,4-6,9-10,20-24,39H2,1-3H3,(H,42,47)(H2,40,41,48)/t25-,26-,35+/m0/s1
• InChIKey: XOJDVVMUWTXSDO-SFXKCFQESA-N
• XLogP: 5.26
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-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 44508013) is N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-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 C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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 XOJDVVMUWTXSDO-SFXKCFQESA-N. The full InChI is InChI=1S/C38H50N6O5/c1-25-21-44(26(2)24-45)36(46)20-29-19-31(41-38(48)40-30-9-5-4-6-10-30)17-18-34(29)49-35(25)23-43(3)22-27-13-15-28(16-14-27)37(47)42-33-12-8-7-11-32(33)39/h7-8,11-19,25-26,30,35,45H,4-6,9-10,20-24,39H2,1-3H3,(H,42,47)(H2,40,41,48)/t25-,26-,35+/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-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 670.86 g/mol, XLogP of 5.26, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3S)-9-(cyclohexylcarbamoylamino)-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 44508013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).