(2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid

C35H46F2N6O6S — CID 158988408

About (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid

(2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid (PubChem CID 158988408) has the molecular formula C35H46F2N6O6S and a molecular weight of 716.85 g/mol. Its IUPAC name is (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid
• PubChem CID: 158988408
• Molecular Formula: C35H46F2N6O6S
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.32
• IUPAC Name: (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CSC[C@H](N)C(=O)O)C(=O)CO
• InChI: InChI=1S/C35H46F2N6O6S/c1-35(2,3)31(32-41-29(25-16-23(36)11-12-26(25)37)18-42(32)17-22-8-5-4-6-9-22)43(30(46)19-44)15-13-27(38)33(47)40-14-7-10-24(45)20-50-21-28(39)34(48)49/h4-6,8-9,11-12,16,18,27-28,31,44H,7,10,13-15,17,19-21,38-39H2,1-3H3,(H,40,47)(H,48,49)/t27-,28-,31-/m0/s1
• InChIKey: JPVZEPVOYRBOQB-QYDYLWNGSA-N
• XLogP: 3.11
• TPSA: 193.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid (CID 158988408) is (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CSC[C@H](N)C(=O)O)C(=O)CO.

What is the InChIKey of (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid?

The InChIKey is JPVZEPVOYRBOQB-QYDYLWNGSA-N. The full InChI is InChI=1S/C35H46F2N6O6S/c1-35(2,3)31(32-41-29(25-16-23(36)11-12-26(25)37)18-42(32)17-22-8-5-4-6-9-22)43(30(46)19-44)15-13-27(38)33(47)40-14-7-10-24(45)20-50-21-28(39)34(48)49/h4-6,8-9,11-12,16,18,27-28,31,44H,7,10,13-15,17,19-21,38-39H2,1-3H3,(H,40,47)(H,48,49)/t27-,28-,31-/m0/s1.

What are the key properties of (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid?

(2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid has a molecular weight of 716.85 g/mol, XLogP of 3.11, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[5-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]sulfanylpropanoic acid is sourced from PubChem (CID 158988408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).