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

C31H44N4O5S — CID 23398685

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

1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398685) has the molecular formula C31H44N4O5S and a molecular weight of 584.78 g/mol. Its IUPAC name is 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398685
• Molecular Formula: C31H44N4O5S
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.30
• IUPAC Name: 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-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(C)NS(=O)(=O)C(C)C)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C31H44N4O5S/c1-7-13-25-18-26(21-27(19-25)31(38)35(16-8-2)17-9-3)30(37)32-28(20-24-14-11-10-12-15-24)29(36)22-34(6)33-41(39,40)23(4)5/h10-12,14-15,18-19,21,23,28-29,33,36H,8-9,16-17,20,22H2,1-6H3,(H,32,37)
• InChIKey: GVLRPWFXNOXYJV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	3.20
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-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398685) is 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-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(C)NS(=O)(=O)C(C)C)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is GVLRPWFXNOXYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5S/c1-7-13-25-18-26(21-27(19-25)31(38)35(16-8-2)17-9-3)30(37)32-28(20-24-14-11-10-12-15-24)29(36)22-34(6)33-41(39,40)23(4)5/h10-12,14-15,18-19,21,23,28-29,33,36H,8-9,16-17,20,22H2,1-6H3,(H,32,37).

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

1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 584.78 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-hydroxy-4-[methyl-(propan-2-ylsulfonylamino)amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).