N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide

C30H39N3O6S — CID 164608996

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide (PubChem CID 164608996) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
• PubChem CID: 164608996
• Molecular Formula: C30H39N3O6S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.26
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
• SMILES: COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
• InChI: InChI=1S/C30H39N3O6S/c1-21(2)19-33(40(37,38)25-13-11-24(31)12-14-25)20-28(35)26(17-22-7-5-4-6-8-22)32-30(36)16-10-23-9-15-27(34)29(18-23)39-3/h4-9,11-15,18,21,26,28,34-35H,10,16-17,19-20,31H2,1-3H3,(H,32,36)/t26-,28+/m0/s1
• InChIKey: VWTCVPCATZPCSU-XTEPFMGCSA-N
• XLogP: 3.35
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	3.35
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-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide (CID 164608996) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide.

What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide is COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O.

What is the InChIKey of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

The InChIKey is VWTCVPCATZPCSU-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-21(2)19-33(40(37,38)25-13-11-24(31)12-14-25)20-28(35)26(17-22-7-5-4-6-8-22)32-30(36)16-10-23-9-15-27(34)29(18-23)39-3/h4-9,11-15,18,21,26,28,34-35H,10,16-17,19-20,31H2,1-3H3,(H,32,36)/t26-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide has a molecular weight of 569.72 g/mol, XLogP of 3.35, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)propanamide is sourced from PubChem (CID 164608996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).