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

C30H36N2O7S — CID 164609884

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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 164609884) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]-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-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide
• PubChem CID: 164609884
• Molecular Formula: C30H36N2O7S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.22
• IUPAC Name: (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)C(C)C)cc1
• InChI: InChI=1S/C30H36N2O7S/c1-21(2)32(40(36,37)25-14-12-24(38-3)13-15-25)20-28(34)26(18-22-8-6-5-7-9-22)31-30(35)17-11-23-10-16-27(33)29(19-23)39-4/h5-17,19,21,26,28,33-34H,18,20H2,1-4H3,(H,31,35)/b17-11+/t26-,28+/m0/s1
• InChIKey: KJFAPLDHEYISTJ-CVYRVCFDSA-N
• XLogP: 3.61
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	3.61
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-propan-2-ylamino]-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-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide (CID 164609884) is (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]-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-propan-2-ylamino]-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-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)C(C)C)cc1.

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

The InChIKey is KJFAPLDHEYISTJ-CVYRVCFDSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-21(2)32(40(36,37)25-14-12-24(38-3)13-15-25)20-28(34)26(18-22-8-6-5-7-9-22)31-30(35)17-11-23-10-16-27(33)29(19-23)39-4/h5-17,19,21,26,28,33-34H,18,20H2,1-4H3,(H,31,35)/b17-11+/t26-,28+/m0/s1.

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

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 568.69 g/mol, XLogP of 3.61, 13 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-propan-2-ylamino]-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 164609884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).