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

C35H48N6O8S — CID 44507329

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

N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (PubChem CID 44507329) has the molecular formula C35H48N6O8S and a molecular weight of 712.87 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• PubChem CID: 44507329
• Molecular Formula: C35H48N6O8S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.33
• IUPAC Name: N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C35H48N6O8S/c1-22-19-41(23(2)21-42)34(45)18-26-17-27(37-32(43)13-7-6-8-14-33(44)38-29-12-10-9-11-28(29)36)15-16-30(26)48-31(22)20-40(5)50(46,47)35-24(3)39-49-25(35)4/h9-12,15-17,22-23,31,42H,6-8,13-14,18-21,36H2,1-5H3,(H,37,43)(H,38,44)/t22-,23-,31-/m0/s1
• InChIKey: XMNRMAGBSTYUNZ-BVXAZASISA-N
• XLogP: 3.87
• TPSA: 197.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide (CID 44507329) is N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C.

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

The InChIKey is XMNRMAGBSTYUNZ-BVXAZASISA-N. The full InChI is InChI=1S/C35H48N6O8S/c1-22-19-41(23(2)21-42)34(45)18-26-17-27(37-32(43)13-7-6-8-14-33(44)38-29-12-10-9-11-28(29)36)15-16-30(26)48-31(22)20-40(5)50(46,47)35-24(3)39-49-25(35)4/h9-12,15-17,22-23,31,42H,6-8,13-14,18-21,36H2,1-5H3,(H,37,43)(H,38,44)/t22-,23-,31-/m0/s1.

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

N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide has a molecular weight of 712.87 g/mol, XLogP of 3.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[(2R,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide is sourced from PubChem (CID 44507329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).