1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H44N4O5S — CID 23398889

About 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398889) has the molecular formula C35H44N4O5S and a molecular weight of 632.83 g/mol. Its IUPAC name is 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398889
• Molecular Formula: C35H44N4O5S
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.30
• IUPAC Name: 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCC)NS(=O)(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C35H44N4O5S/c1-5-19-38(20-6-2)35(42)30-23-27(8-4)22-29(25-30)34(41)36-32(24-28-15-11-9-12-16-28)33(40)26-39(21-7-3)37-45(43,44)31-17-13-10-14-18-31/h4,9-18,22-23,25,32-33,37,40H,5-7,19-21,24,26H2,1-3H3,(H,36,41)
• InChIKey: LMWISVGTMCXSRJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398889) is 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCC)NS(=O)(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is LMWISVGTMCXSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5S/c1-5-19-38(20-6-2)35(42)30-23-27(8-4)22-29(25-30)34(41)36-32(24-28-15-11-9-12-16-28)33(40)26-39(21-7-3)37-45(43,44)31-17-13-10-14-18-31/h4,9-18,22-23,25,32-33,37,40H,5-7,19-21,24,26H2,1-3H3,(H,36,41).

What are the key properties of 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 632.83 g/mol, XLogP of 4.24, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).