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

C38H46F2N4O4 — CID 10146359

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-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-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 10146359) has the molecular formula C38H46F2N4O4 and a molecular weight of 660.81 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-prop-1-ynylbenzene-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-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 10146359
• Molecular Formula: C38H46F2N4O4
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.35
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]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(CCC)NC(=O)Cc2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C38H46F2N4O4/c1-5-12-28-18-30(24-31(19-28)38(48)43(15-6-2)16-7-3)37(47)41-34(22-29-20-32(39)25-33(40)21-29)35(45)26-44(17-8-4)42-36(46)23-27-13-10-9-11-14-27/h9-11,13-14,18-21,24-25,34-35,45H,6-8,15-17,22-23,26H2,1-4H3,(H,41,47)(H,42,46)
• InChIKey: LZTQCEDNSRXEOU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	5.29
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-[[(2-phenylacetyl)amino]-propylamino]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-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 10146359) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2-phenylacetyl)amino]-propylamino]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-[[(2-phenylacetyl)amino]-propylamino]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-[[(2-phenylacetyl)amino]-propylamino]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(CCC)NC(=O)Cc2ccccc2)cc(C(=O)N(CCC)CCC)c1.

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-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is LZTQCEDNSRXEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N4O4/c1-5-12-28-18-30(24-31(19-28)38(48)43(15-6-2)16-7-3)37(47)41-34(22-29-20-32(39)25-33(40)21-29)35(45)26-44(17-8-4)42-36(46)23-27-13-10-9-11-14-27/h9-11,13-14,18-21,24-25,34-35,45H,6-8,15-17,22-23,26H2,1-4H3,(H,41,47)(H,42,46).

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-prop-1-ynylbenzene-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-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 660.81 g/mol, XLogP of 5.29, 17 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-[[(2-phenylacetyl)amino]-propylamino]butan-2-yl]-3-N,3-N-dipropyl-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10146359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).