3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide

C29H36N2O7S — CID 25098195

About 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide

3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide (PubChem CID 25098195) has the molecular formula C29H36N2O7S and a molecular weight of 556.68 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
• PubChem CID: 25098195
• Molecular Formula: C29H36N2O7S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.22
• IUPAC Name: 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide
• SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C29H36N2O7S/c1-4-20(2)18-31(39(36,37)24-13-11-23(38-3)12-14-24)19-28(34)25(16-21-8-6-5-7-9-21)30-29(35)22-10-15-26(32)27(33)17-22/h5-15,17,20,25,28,32-34H,4,16,18-19H2,1-3H3,(H,30,35)/t20-,25-,28+/m0/s1
• InChIKey: ZYESTXSVIQIQSJ-OOYKWLJTSA-N
• XLogP: 3.55
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide (CID 25098195) is 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?

The InChIKey is ZYESTXSVIQIQSJ-OOYKWLJTSA-N. The full InChI is InChI=1S/C29H36N2O7S/c1-4-20(2)18-31(39(36,37)24-13-11-23(38-3)12-14-24)19-28(34)25(16-21-8-6-5-7-9-21)30-29(35)22-10-15-26(32)27(33)17-22/h5-15,17,20,25,28,32-34H,4,16,18-19H2,1-3H3,(H,30,35)/t20-,25-,28+/m0/s1.

What are the key properties of 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide?

3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 556.68 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 3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 25098195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).