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

C31H38N2O7S — CID 164608878

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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 164608878) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide
• PubChem CID: 164608878
• Molecular Formula: C31H38N2O7S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.24
• IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C31H38N2O7S/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/h5-17,19,22,27,29,34-35H,18,20-21H2,1-4H3,(H,32,36)/b17-11+/t27-,29+/m0/s1
• InChIKey: KHKTYYBLPIXRKJ-OFTREDDISA-N
• XLogP: 3.86
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide (CID 164608878) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)cc1.

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

The InChIKey is KHKTYYBLPIXRKJ-OFTREDDISA-N. The full InChI is InChI=1S/C31H38N2O7S/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/h5-17,19,22,27,29,34-35H,18,20-21H2,1-4H3,(H,32,36)/b17-11+/t27-,29+/m0/s1.

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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 582.72 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 164608878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).