2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C32H40N4O6S — CID 175031572

About 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 175031572) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 175031572
• Molecular Formula: C32H40N4O6S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.27
• IUPAC Name: 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC1C(=O)Oc2cc(N)ccc2C1C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C32H40N4O6S/c1-20(2)18-36(43(40,41)25-12-9-23(33)10-13-25)19-29(37)28(15-22-7-5-4-6-8-22)35-31(38)17-27-21(3)26-14-11-24(34)16-30(26)42-32(27)39/h4-14,16,20-21,27-29,37H,15,17-19,33-34H2,1-3H3,(H,35,38)/t21?,27?,28-,29+/m0/s1
• InChIKey: KGDIUMQKZUEOQN-HCVBKAHASA-N
• XLogP: 3.32
• TPSA: 165.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 175031572) is 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC1C(=O)Oc2cc(N)ccc2C1C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is KGDIUMQKZUEOQN-HCVBKAHASA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-20(2)18-36(43(40,41)25-12-9-23(33)10-13-25)19-29(37)28(15-22-7-5-4-6-8-22)35-31(38)17-27-21(3)26-14-11-24(34)16-30(26)42-32(27)39/h4-14,16,20-21,27-29,37H,15,17-19,33-34H2,1-3H3,(H,35,38)/t21?,27?,28-,29+/m0/s1.

What are the key properties of 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 608.76 g/mol, XLogP of 3.32, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-amino-4-methyl-2-oxo-3,4-dihydrochromen-3-yl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 175031572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).