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

C36H42F2N4O4 — CID 23398620

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

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 23398620) has the molecular formula C36H42F2N4O4 and a molecular weight of 632.75 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 23398620
• Molecular Formula: C36H42F2N4O4
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.32
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)Cc2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C36H42F2N4O4/c1-5-11-26-16-28(22-29(17-26)36(46)42(14-6-2)15-7-3)35(45)39-32(20-27-18-30(37)23-31(38)19-27)33(43)24-41(4)40-34(44)21-25-12-9-8-10-13-25/h8-10,12-13,16-19,22-23,32-33,43H,6-7,14-15,20-21,24H2,1-4H3,(H,39,45)(H,40,44)
• InChIKey: CCKFQBOUABYSQL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 23398620) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is CC#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NC(=O)Cc2ccccc2)cc(C(=O)N(CCC)CCC)c1.

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

The InChIKey is CCKFQBOUABYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N4O4/c1-5-11-26-16-28(22-29(17-26)36(46)42(14-6-2)15-7-3)35(45)39-32(20-27-18-30(37)23-31(38)19-27)33(43)24-41(4)40-34(44)21-25-12-9-8-10-13-25/h8-10,12-13,16-19,22-23,32-33,43H,6-7,14-15,20-21,24H2,1-4H3,(H,39,45)(H,40,44).

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

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 632.75 g/mol, XLogP of 4.51, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[methyl-[(2-phenylacetyl)amino]amino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).