N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

C37H43N5O7S — CID 44506401

About N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (PubChem CID 44506401) has the molecular formula C37H43N5O7S and a molecular weight of 701.85 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• PubChem CID: 44506401
• Molecular Formula: C37H43N5O7S
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.29
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)O3)cc1
• InChI: InChI=1S/C37H43N5O7S/c1-24-20-42(25(2)23-43)37(45)31-19-28(40-50(46,47)30-16-14-29(48-4)15-17-30)13-18-34(31)49-35(24)22-41(3)21-26-9-11-27(12-10-26)36(44)39-33-8-6-5-7-32(33)38/h5-19,24-25,35,40,43H,20-23,38H2,1-4H3,(H,39,44)/t24-,25-,35+/m1/s1
• InChIKey: WYAAANXNSLPFQB-IOAOZTLTSA-N
• XLogP: 4.68
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
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-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide (CID 44506401) is N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-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)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)O3)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

The InChIKey is WYAAANXNSLPFQB-IOAOZTLTSA-N. The full InChI is InChI=1S/C37H43N5O7S/c1-24-20-42(25(2)23-43)37(45)31-19-28(40-50(46,47)30-16-14-29(48-4)15-17-30)13-18-34(31)49-35(24)22-41(3)21-26-9-11-27(12-10-26)36(44)39-33-8-6-5-7-32(33)38/h5-19,24-25,35,40,43H,20-23,38H2,1-4H3,(H,39,44)/t24-,25-,35+/m1/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide has a molecular weight of 701.85 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 44506401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).