[3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

C29H40N4O6S — CID 154298701

About [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

[3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 154298701) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 154298701
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
• SMILES: CCC(C)C/N=C/c1c(O)[nH]c2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)O)cc12
• InChI: InChI=1S/C29H40N4O6S/c1-5-20(4)15-30-16-24-23-14-22(11-12-25(23)31-28(24)35)40(38,39)33(17-19(2)3)18-27(34)26(32-29(36)37)13-21-9-7-6-8-10-21/h6-12,14,16,19-20,26-27,31-32,34-35H,5,13,15,17-18H2,1-4H3,(H,36,37)/b30-16+
• InChIKey: DEGNMYMYAHHYJT-OKCVXOCRSA-N
• XLogP: 4.22
• TPSA: 155.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 154298701) is [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is CCC(C)C/N=C/c1c(O)[nH]c2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)O)cc12.

What is the InChIKey of [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is DEGNMYMYAHHYJT-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-5-20(4)15-30-16-24-23-14-22(11-12-25(23)31-28(24)35)40(38,39)33(17-19(2)3)18-27(34)26(32-29(36)37)13-21-9-7-6-8-10-21/h6-12,14,16,19-20,26-27,31-32,34-35H,5,13,15,17-18H2,1-4H3,(H,36,37)/b30-16+.

What are the key properties of [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?

[3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 572.73 g/mol, XLogP of 4.22, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 154298701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).