3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide

C37H41F2N3O3 — CID 69317727

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 69317727) has the molecular formula C37H41F2N3O3 and a molecular weight of 613.75 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 69317727
• Molecular Formula: C37H41F2N3O3
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.31
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N(C)CCc3ccccc3)c2)c1
• InChI: InChI=1S/C37H41F2N3O3/c1-4-26-11-8-12-28(17-26)23-42(24-35(43)34(40)20-29-18-32(38)22-33(39)19-29)37(45)31-16-25(2)15-30(21-31)36(44)41(3)14-13-27-9-6-5-7-10-27/h5-12,15-19,21-22,34-35,43H,4,13-14,20,23-24,40H2,1-3H3/t34-,35+/m0/s1
• InChIKey: ISNOGAGSSYFVDL-OIDHKYIRSA-N
• XLogP: 5.72
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide (CID 69317727) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N(C)CCc3ccccc3)c2)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?

The InChIKey is ISNOGAGSSYFVDL-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H41F2N3O3/c1-4-26-11-8-12-28(17-26)23-42(24-35(43)34(40)20-29-18-32(38)22-33(39)19-29)37(45)31-16-25(2)15-30(21-31)36(44)41(3)14-13-27-9-6-5-7-10-27/h5-12,15-19,21-22,34-35,43H,4,13-14,20,23-24,40H2,1-3H3/t34-,35+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 613.75 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-1-N,5-dimethyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 69317727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).