(2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide

C33H38F2N4O4 — CID 69318007

About (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide (PubChem CID 69318007) has the molecular formula C33H38F2N4O4 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 69318007
• Molecular Formula: C33H38F2N4O4
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N3CCC[C@H]3C(N)=O)c2)c1
• InChI: InChI=1S/C33H38F2N4O4/c1-3-21-6-4-7-22(12-21)18-38(19-30(40)28(36)15-23-13-26(34)17-27(35)14-23)32(42)24-10-20(2)11-25(16-24)33(43)39-9-5-8-29(39)31(37)41/h4,6-7,10-14,16-17,28-30,40H,3,5,8-9,15,18-19,36H2,1-2H3,(H2,37,41)/t28-,29-,30+/m0/s1
• InChIKey: MEHGEFLMWLZAQY-OIFRRMEBSA-N
• XLogP: 3.50
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide (CID 69318007) is (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)c2cc(C)cc(C(=O)N3CCC[C@H]3C(N)=O)c2)c1.

What is the InChIKey of (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide?

The InChIKey is MEHGEFLMWLZAQY-OIFRRMEBSA-N. The full InChI is InChI=1S/C33H38F2N4O4/c1-3-21-6-4-7-22(12-21)18-38(19-30(40)28(36)15-23-13-26(34)17-27(35)14-23)32(42)24-10-20(2)11-25(16-24)33(43)39-9-5-8-29(39)31(37)41/h4,6-7,10-14,16-17,28-30,40H,3,5,8-9,15,18-19,36H2,1-2H3,(H2,37,41)/t28-,29-,30+/m0/s1.

What are the key properties of (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide?

(2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamoyl]-5-methylbenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69318007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).