N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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 44506412

About N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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 44506412) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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: 44506412
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C34H41N5O5/c1-21-17-39(22(2)20-40)34(43)27-16-26(36-32(41)25-12-13-25)14-15-30(27)44-31(21)19-38(3)18-23-8-10-24(11-9-23)33(42)37-29-7-5-4-6-28(29)35/h4-11,14-16,21-22,25,31,40H,12-13,17-20,35H2,1-3H3,(H,36,41)(H,37,42)/t21-,22+,31+/m1/s1
• InChIKey: RSHQIZFQKPGMSO-XASJVRKQSA-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-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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 44506412) is N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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 RSHQIZFQKPGMSO-XASJVRKQSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-21-17-39(22(2)20-40)34(43)27-16-26(36-32(41)25-12-13-25)14-15-30(27)44-31(21)19-38(3)18-23-8-10-24(11-9-23)33(42)37-29-7-5-4-6-28(29)35/h4-11,14-16,21-22,25,31,40H,12-13,17-20,35H2,1-3H3,(H,36,41)(H,37,42)/t21-,22+,31+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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-[[[(2R,3R)-8-(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 44506412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).