(2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid

C30H33F2N5O2S — CID 69495660

About (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid

(2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid (PubChem CID 69495660) has the molecular formula C30H33F2N5O2S and a molecular weight of 565.69 g/mol. Its IUPAC name is (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid
• PubChem CID: 69495660
• Molecular Formula: C30H33F2N5O2S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.23
• IUPAC Name: (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid
• SMILES: CCc1cccc(CNCC(C(N)Cc2cc(F)cc(F)c2)[C@@](Sc2nncn2C)(C(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C30H33F2N5O2S/c1-3-20-8-7-9-21(12-20)17-34-18-26(27(33)15-22-13-24(31)16-25(32)14-22)30(28(38)39,23-10-5-4-6-11-23)40-29-36-35-19-37(29)2/h4-14,16,19,26-27,34H,3,15,17-18,33H2,1-2H3,(H,38,39)/t26?,27?,30-/m1/s1
• InChIKey: SHVRUGMMBPUDAA-QEMNHKJVSA-N
• XLogP: 4.70
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid?

The IUPAC name of (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid (CID 69495660) is (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid.

What is the SMILES notation for (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid?

The canonical SMILES for (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid is CCc1cccc(CNCC(C(N)Cc2cc(F)cc(F)c2)[C@@](Sc2nncn2C)(C(=O)O)c2ccccc2)c1.

What is the InChIKey of (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid?

The InChIKey is SHVRUGMMBPUDAA-QEMNHKJVSA-N. The full InChI is InChI=1S/C30H33F2N5O2S/c1-3-20-8-7-9-21(12-20)17-34-18-26(27(33)15-22-13-24(31)16-25(32)14-22)30(28(38)39,23-10-5-4-6-11-23)40-29-36-35-19-37(29)2/h4-14,16,19,26-27,34H,3,15,17-18,33H2,1-2H3,(H,38,39)/t26?,27?,30-/m1/s1.

What are the key properties of (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid?

(2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid has a molecular weight of 565.69 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid is sourced from PubChem (CID 69495660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).