N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C34H41N5O5 — CID 44507963

About N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44507963) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44507963
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C34H41N5O5/c1-21-17-39(22(2)20-40)34(43)26-7-6-10-29(37-33(42)25-15-16-25)31(26)44-30(21)19-38(3)18-23-11-13-24(14-12-23)32(41)36-28-9-5-4-8-27(28)35/h4-14,21-22,25,30,40H,15-20,35H2,1-3H3,(H,36,41)(H,37,42)/t21-,22-,30+/m0/s1
• InChIKey: MGKVSAZSRLMOTM-MWXNICTNSA-N
• XLogP: 4.22
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
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)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44507963) is N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is MGKVSAZSRLMOTM-MWXNICTNSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-21-17-39(22(2)20-40)34(43)26-7-6-10-29(37-33(42)25-15-16-25)31(26)44-30(21)19-38(3)18-23-11-13-24(14-12-23)32(41)36-28-9-5-4-8-27(28)35/h4-14,21-22,25,30,40H,15-20,35H2,1-3H3,(H,36,41)(H,37,42)/t21-,22-,30+/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 599.73 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S,3S)-10-(cyclopropanecarbonylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44507963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).