2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide

C35H44N2O7S — CID 102359392

About 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide

2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide (PubChem CID 102359392) has the molecular formula C35H44N2O7S and a molecular weight of 636.81 g/mol. Its IUPAC name is 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide
• PubChem CID: 102359392
• Molecular Formula: C35H44N2O7S
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.29
• IUPAC Name: 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide
• SMILES: C=CCCc1c(O)cccc1C(=O)N[C@@H](Cc1ccc(OCC=C)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C35H44N2O7S/c1-6-8-10-30-31(11-9-12-33(30)38)35(40)36-32(22-26-13-15-28(16-14-26)44-21-7-2)34(39)24-37(23-25(3)4)45(41,42)29-19-17-27(43-5)18-20-29/h6-7,9,11-20,25,32,34,38-39H,1-2,8,10,21-24H2,3-5H3,(H,36,40)/t32-,34+/m0/s1
• InChIKey: IRLVRZBOYOQQOQ-UZNNEEJFSA-N
• XLogP: 5.13
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide?

The IUPAC name of 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide (CID 102359392) is 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide.

What is the SMILES notation for 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide?

The canonical SMILES for 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide is C=CCCc1c(O)cccc1C(=O)N[C@@H](Cc1ccc(OCC=C)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide?

The InChIKey is IRLVRZBOYOQQOQ-UZNNEEJFSA-N. The full InChI is InChI=1S/C35H44N2O7S/c1-6-8-10-30-31(11-9-12-33(30)38)35(40)36-32(22-26-13-15-28(16-14-26)44-21-7-2)34(39)24-37(23-25(3)4)45(41,42)29-19-17-27(43-5)18-20-29/h6-7,9,11-20,25,32,34,38-39H,1-2,8,10,21-24H2,3-5H3,(H,36,40)/t32-,34+/m0/s1.

What are the key properties of 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide?

2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide has a molecular weight of 636.81 g/mol, XLogP of 5.13, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-prop-2-enoxyphenyl)butan-2-yl]benzamide is sourced from PubChem (CID 102359392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).