1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide

C36H46N4O5S — CID 23398890

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

1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398890) has the molecular formula C36H46N4O5S and a molecular weight of 646.85 g/mol. Its IUPAC name is 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398890
• Molecular Formula: C36H46N4O5S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.32
• IUPAC Name: 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NC(Cc2ccccc2)C(O)CN(CCC)NS(=O)(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C36H46N4O5S/c1-5-15-29-23-30(26-31(24-29)36(43)39(20-6-2)21-7-3)35(42)37-33(25-28-16-11-9-12-17-28)34(41)27-40(22-8-4)38-46(44,45)32-18-13-10-14-19-32/h9-14,16-19,23-24,26,33-34,38,41H,6-8,20-22,25,27H2,1-4H3,(H,37,42)
• InChIKey: PMOUNGLVGYWOLQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	4.63
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]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398890) is 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#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]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is PMOUNGLVGYWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5S/c1-5-15-29-23-30(26-31(24-29)36(43)39(20-6-2)21-7-3)35(42)37-33(25-28-16-11-9-12-17-28)34(41)27-40(22-8-4)38-46(44,45)32-18-13-10-14-19-32/h9-14,16-19,23-24,26,33-34,38,41H,6-8,20-22,25,27H2,1-4H3,(H,37,42).

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

1-N-[4-[benzenesulfonamido(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 646.85 g/mol, XLogP of 4.63, 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]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).