1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide

C34H42F2N4O4 — CID 163422746

About 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide

1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide (PubChem CID 163422746) has the molecular formula C34H42F2N4O4 and a molecular weight of 608.73 g/mol. Its IUPAC name is 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide
• PubChem CID: 163422746
• Molecular Formula: C34H42F2N4O4
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.32
• IUPAC Name: 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide
• SMILES: CCc1cccc(CNC[C@@H](O)[C@H](CCc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(C)CC(=O)N(C)C)c2)c1
• InChI: InChI=1S/C34H42F2N4O4/c1-6-23-8-7-9-25(14-23)19-37-20-31(41)30(11-10-24-15-28(35)18-29(36)16-24)38-33(43)26-12-22(2)13-27(17-26)34(44)40(5)21-32(42)39(3)4/h7-9,12-18,30-31,37,41H,6,10-11,19-21H2,1-5H3,(H,38,43)/t30-,31+/m0/s1
• InChIKey: AJVNQCCXRTZAJR-IOWSJCHKSA-N
• XLogP: 3.88
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide (CID 163422746) is 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide is CCc1cccc(CNC[C@@H](O)[C@H](CCc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(C)CC(=O)N(C)C)c2)c1.

What is the InChIKey of 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide?

The InChIKey is AJVNQCCXRTZAJR-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H42F2N4O4/c1-6-23-8-7-9-25(14-23)19-37-20-31(41)30(11-10-24-15-28(35)18-29(36)16-24)38-33(43)26-12-22(2)13-27(17-26)34(44)40(5)21-32(42)39(3)4/h7-9,12-18,30-31,37,41H,6,10-11,19-21H2,1-5H3,(H,38,43)/t30-,31+/m0/s1.

What are the key properties of 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide?

1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 608.73 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 163422746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).