N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide

C31H40N6O6S — CID 514409

About N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide

N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide (PubChem CID 514409) has the molecular formula C31H40N6O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide
• PubChem CID: 514409
• Molecular Formula: C31H40N6O6S
• Molecular Weight: 624.76 g/mol
• Exact Mass: 624.27
• IUPAC Name: N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide
• SMILES: Cc1cc(N)c(N)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(N)oc2c1
• InChI: InChI=1S/C31H40N6O6S/c1-18(2)15-37(44(40,41)22-10-11-24-27(14-22)43-31(34)36-24)16-26(38)25(13-21-8-6-5-7-9-21)35-28(39)17-42-30-19(3)12-23(32)29(33)20(30)4/h5-12,14,18,25-26,38H,13,15-17,32-33H2,1-4H3,(H2,34,36)(H,35,39)/t25-,26+/m0/s1
• InChIKey: KEBMVZOQMZTSOW-IZZNHLLZSA-N
• XLogP: 3.01
• TPSA: 200.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide?

The IUPAC name of N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide (CID 514409) is N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide?

The canonical SMILES for N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide is Cc1cc(N)c(N)c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(N)oc2c1.

What is the InChIKey of N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide?

The InChIKey is KEBMVZOQMZTSOW-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H40N6O6S/c1-18(2)15-37(44(40,41)22-10-11-24-27(14-22)43-31(34)36-24)16-26(38)25(13-21-8-6-5-7-9-21)35-28(39)17-42-30-19(3)12-23(32)29(33)20(30)4/h5-12,14,18,25-26,38H,13,15-17,32-33H2,1-4H3,(H2,34,36)(H,35,39)/t25-,26+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide?

N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide has a molecular weight of 624.76 g/mol, XLogP of 3.01, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 514409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).