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

C30H37N3O6S — CID 164616846

IUPAC(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
InChIInChI=1S/C30H37N3O6S/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/h4-16,18,21,26,28,34-35H,17,19-20,31H2,1-3H3,(H,32,36)/b16-10+/t26-,28+/m0/s1
InChIKeyYACCFPLNCIYYHG-HNCNVSSRSA-N
MW567.71 g/mol
LogP3.43
Rot. Bonds13

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

(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 164616846) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID164616846
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC Name(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
InChIInChI=1S/C30H37N3O6S/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/h4-16,18,21,26,28,34-35H,17,19-20,31H2,1-3H3,(H,32,36)/b16-10+/t26-,28+/m0/s1
InChIKeyYACCFPLNCIYYHG-HNCNVSSRSA-N
XLogP3.43
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 164616846) is (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O.
What is the InChIKey of (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is YACCFPLNCIYYHG-HNCNVSSRSA-N. The full InChI is InChI=1S/C30H37N3O6S/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/h4-16,18,21,26,28,34-35H,17,19-20,31H2,1-3H3,(H,32,36)/b16-10+/t26-,28+/m0/s1.
What are the key properties of (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 567.71 g/mol, XLogP of 3.43, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 164616846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).