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

C30H36N2O7S — CID 164619307

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C30H36N2O7S/c1-21(2)19-32(40(37,38)25-13-11-24(39-3)12-14-25)20-29(35)26(17-22-7-5-4-6-8-22)31-30(36)16-10-23-9-15-27(33)28(34)18-23/h4-16,18,21,26,29,33-35H,17,19-20H2,1-3H3,(H,31,36)/b16-10+/t26-,29+/m0/s1
InChIKeyIHSFWCVWODWNKH-BYUHOVPXSA-N
MW568.69 g/mol
LogP3.55
Rot. Bonds13

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

(E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide (PubChem CID 164619307) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide
PubChem CID164619307
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C30H36N2O7S/c1-21(2)19-32(40(37,38)25-13-11-24(39-3)12-14-25)20-29(35)26(17-22-7-5-4-6-8-22)31-30(36)16-10-23-9-15-27(33)28(34)18-23/h4-16,18,21,26,29,33-35H,17,19-20H2,1-3H3,(H,31,36)/b16-10+/t26-,29+/m0/s1
InChIKeyIHSFWCVWODWNKH-BYUHOVPXSA-N
XLogP3.55
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide (CID 164619307) is (E)-3-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide?
The InChIKey is IHSFWCVWODWNKH-BYUHOVPXSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-21(2)19-32(40(37,38)25-13-11-24(39-3)12-14-25)20-29(35)26(17-22-7-5-4-6-8-22)31-30(36)16-10-23-9-15-27(33)28(34)18-23/h4-16,18,21,26,29,33-35H,17,19-20H2,1-3H3,(H,31,36)/b16-10+/t26-,29+/m0/s1.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 568.69 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 164619307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).