3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid

C31H36N4O6S — CID 68523937

About 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid

3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid (PubChem CID 68523937) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid
• PubChem CID: 68523937
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid
• SMILES: CC(C)(CCn1ccc2cc(C(=O)NCCC(=O)O)ccc21)NC[C@@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H36N4O6S/c1-31(2,15-18-35-17-14-22-19-24(11-12-27(22)35)30(39)32-16-13-29(37)38)33-21-28(36)23-7-6-8-25(20-23)34-42(40,41)26-9-4-3-5-10-26/h3-12,14,17,19-20,28,33-34,36H,13,15-16,18,21H2,1-2H3,(H,32,39)(H,37,38)/t28-/m1/s1
• InChIKey: AIAXOPOPPKNHMT-MUUNZHRXSA-N
• XLogP: 4.14
• TPSA: 149.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid (CID 68523937) is 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid is CC(C)(CCn1ccc2cc(C(=O)NCCC(=O)O)ccc21)NC[C@@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid?

The InChIKey is AIAXOPOPPKNHMT-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-31(2,15-18-35-17-14-22-19-24(11-12-27(22)35)30(39)32-16-13-29(37)38)33-21-28(36)23-7-6-8-25(20-23)34-42(40,41)26-9-4-3-5-10-26/h3-12,14,17,19-20,28,33-34,36H,13,15-16,18,21H2,1-2H3,(H,32,39)(H,37,38)/t28-/m1/s1.

What are the key properties of 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid?

3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid has a molecular weight of 592.72 g/mol, XLogP of 4.14, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68523937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).