1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

C35H45F2N5O6S — CID 10233773

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (PubChem CID 10233773) has the molecular formula C35H45F2N5O6S and a molecular weight of 701.84 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
• PubChem CID: 10233773
• Molecular Formula: C35H45F2N5O6S
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.31
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(N)(=O)=O)c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C35H45F2N5O6S/c1-4-12-41(13-5-2)35(46)27-19-26(20-30(21-27)49(38,47)48)34(45)39-31(17-25-15-28(36)22-29(37)16-25)32(43)23-42(14-6-3)40-33(44)18-24-10-8-7-9-11-24/h7-11,15-16,19-22,31-32,43H,4-6,12-14,17-18,23H2,1-3H3,(H,39,45)(H,40,44)(H2,38,47,48)
• InChIKey: QBIFMKNDGJYXOY-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide (CID 10233773) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(N)(=O)=O)c1)NC(=O)Cc1ccccc1.

What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

The InChIKey is QBIFMKNDGJYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2N5O6S/c1-4-12-41(13-5-2)35(46)27-19-26(20-30(21-27)49(38,47)48)34(45)39-31(17-25-15-28(36)22-29(37)16-25)32(43)23-42(14-6-3)40-33(44)18-24-10-8-7-9-11-24/h7-11,15-16,19-22,31-32,43H,4-6,12-14,17-18,23H2,1-3H3,(H,39,45)(H,40,44)(H2,38,47,48).

What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide?

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide has a molecular weight of 701.84 g/mol, XLogP of 3.56, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-sulfamoylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10233773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).