3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide

C30H37N5O4S — CID 141332768

About 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide

3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide (PubChem CID 141332768) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
• PubChem CID: 141332768
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
• SMILES: Cc1c(N)cccc1C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)C1=CC=C2C=C(N)N=C2C1
• InChI: InChI=1S/C30H37N5O4S/c1-19(2)17-35(40(38,39)23-13-12-22-15-29(32)33-26(22)16-23)18-28(36)27(14-21-8-5-4-6-9-21)34-30(37)24-10-7-11-25(31)20(24)3/h4-13,15,19,27-28,36H,14,16-18,31-32H2,1-3H3,(H,34,37)
• InChIKey: WQEKBTLSLZSPDM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 151.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide?

The IUPAC name of 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide (CID 141332768) is 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide.

What is the SMILES notation for 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide?

The canonical SMILES for 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide is Cc1c(N)cccc1C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)C1=CC=C2C=C(N)N=C2C1.

What is the InChIKey of 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide?

The InChIKey is WQEKBTLSLZSPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-19(2)17-35(40(38,39)23-13-12-22-15-29(32)33-26(22)16-23)18-28(36)27(14-21-8-5-4-6-9-21)34-30(37)24-10-7-11-25(31)20(24)3/h4-13,15,19,27-28,36H,14,16-18,31-32H2,1-3H3,(H,34,37).

What are the key properties of 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide?

3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide has a molecular weight of 563.72 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 141332768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).