(2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid

C41H50F3N7O10S — CID 90457171

About (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid

(2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid (PubChem CID 90457171) has the molecular formula C41H50F3N7O10S and a molecular weight of 889.95 g/mol. Its IUPAC name is (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid
• PubChem CID: 90457171
• Molecular Formula: C41H50F3N7O10S
• Molecular Weight: 889.95 g/mol
• Exact Mass: 889.33
• IUPAC Name: (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid
• SMILES: C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCOC(=O)N[C@@H](CN1C(=O)CC(SC[C@@H](N)C(=O)O)C1=O)C(=O)O
• InChI: InChI=1S/C41H50F3N7O10S/c1-22(52)36(54)51(18-24-15-46-16-28(24)44)34(35-47-30(26-13-25(42)9-10-27(26)43)19-49(35)17-23-7-5-4-6-8-23)41(2,3)11-12-61-40(60)48-31(39(58)59)20-50-33(53)14-32(37(50)55)62-21-29(45)38(56)57/h4-10,13,19,22,24,28-29,31-32,34,46,52H,11-12,14-18,20-21,45H2,1-3H3,(H,48,60)(H,56,57)(H,58,59)/t22-,24-,28-,29+,31-,32?,34-/m0/s1
• InChIKey: PNLLVAUOHGTKQS-SXHQHRPISA-N
• XLogP: 2.55
• TPSA: 246.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.95
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid (CID 90457171) is (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid is C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCOC(=O)N[C@@H](CN1C(=O)CC(SC[C@@H](N)C(=O)O)C1=O)C(=O)O.

What is the InChIKey of (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid?

The InChIKey is PNLLVAUOHGTKQS-SXHQHRPISA-N. The full InChI is InChI=1S/C41H50F3N7O10S/c1-22(52)36(54)51(18-24-15-46-16-28(24)44)34(35-47-30(26-13-25(42)9-10-27(26)43)19-49(35)17-23-7-5-4-6-8-23)41(2,3)11-12-61-40(60)48-31(39(58)59)20-50-33(53)14-32(37(50)55)62-21-29(45)38(56)57/h4-10,13,19,22,24,28-29,31-32,34,46,52H,11-12,14-18,20-21,45H2,1-3H3,(H,48,60)(H,56,57)(H,58,59)/t22-,24-,28-,29+,31-,32?,34-/m0/s1.

What are the key properties of (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid?

(2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid has a molecular weight of 889.95 g/mol, XLogP of 2.55, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 90457171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).