(2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid

C43H50F2N8O7S — CID 175106052

About (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid

(2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid (PubChem CID 175106052) has the molecular formula C43H50F2N8O7S and a molecular weight of 860.98 g/mol. Its IUPAC name is (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid
• PubChem CID: 175106052
• Molecular Formula: C43H50F2N8O7S
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.35
• IUPAC Name: (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid
• SMILES: CC(=O)N(CC[C@H](N)C(=O)NCCC(=O)Nc1ccc(N2C(=O)CC(SC[C@H](N)C(=O)O)C2=O)cc1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H50F2N8O7S/c1-25(54)52(38(43(2,3)4)39-50-34(30-20-27(44)10-15-31(30)45)23-51(39)22-26-8-6-5-7-9-26)19-17-32(46)40(57)48-18-16-36(55)49-28-11-13-29(14-12-28)53-37(56)21-35(41(53)58)61-24-33(47)42(59)60/h5-15,20,23,32-33,35,38H,16-19,21-22,24,46-47H2,1-4H3,(H,48,57)(H,49,55)(H,59,60)/t32-,33-,35?,38-/m0/s1
• InChIKey: ZGGOXMVXYZLTMH-SIOROSKWSA-N
• XLogP: 4.45
• TPSA: 223.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid?

The IUPAC name of (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid (CID 175106052) is (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid.

What is the SMILES notation for (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid?

The canonical SMILES for (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid is CC(=O)N(CC[C@H](N)C(=O)NCCC(=O)Nc1ccc(N2C(=O)CC(SC[C@H](N)C(=O)O)C2=O)cc1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid?

The InChIKey is ZGGOXMVXYZLTMH-SIOROSKWSA-N. The full InChI is InChI=1S/C43H50F2N8O7S/c1-25(54)52(38(43(2,3)4)39-50-34(30-20-27(44)10-15-31(30)45)23-51(39)22-26-8-6-5-7-9-26)19-17-32(46)40(57)48-18-16-36(55)49-28-11-13-29(14-12-28)53-37(56)21-35(41(53)58)61-24-33(47)42(59)60/h5-15,20,23,32-33,35,38H,16-19,21-22,24,46-47H2,1-4H3,(H,48,57)(H,49,55)(H,59,60)/t32-,33-,35?,38-/m0/s1.

What are the key properties of (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid?

(2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid has a molecular weight of 860.98 g/mol, XLogP of 4.45, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[1-[4-[3-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]propanoylamino]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid is sourced from PubChem (CID 175106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).