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

C31H40N2O7S — CID 164627367

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

3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide (PubChem CID 164627367) has the molecular formula C31H40N2O7S and a molecular weight of 584.74 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
• PubChem CID: 164627367
• Molecular Formula: C31H40N2O7S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C31H40N2O7S/c1-22(2)20-33(41(37,38)26-14-12-25(39-3)13-15-26)21-29(35)27(18-23-8-6-5-7-9-23)32-31(36)17-11-24-10-16-28(34)30(19-24)40-4/h5-10,12-16,19,22,27,29,34-35H,11,17-18,20-21H2,1-4H3,(H,32,36)/t27-,29+/m0/s1
• InChIKey: BNGZYPDWYZYMSS-LMSSTIIKSA-N
• XLogP: 3.78
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide (CID 164627367) is 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide.

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

The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(OC)c2)cc1.

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

The InChIKey is BNGZYPDWYZYMSS-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H40N2O7S/c1-22(2)20-33(41(37,38)26-14-12-25(39-3)13-15-26)21-29(35)27(18-23-8-6-5-7-9-23)32-31(36)17-11-24-10-16-28(34)30(19-24)40-4/h5-10,12-16,19,22,27,29,34-35H,11,17-18,20-21H2,1-4H3,(H,32,36)/t27-,29+/m0/s1.

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

3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide has a molecular weight of 584.74 g/mol, XLogP of 3.78, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 164627367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).