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

C38H43F3N6O8 — CID 144716668

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

(2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 144716668) has the molecular formula C38H43F3N6O8 and a molecular weight of 768.79 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid
• PubChem CID: 144716668
• Molecular Formula: C38H43F3N6O8
• Molecular Weight: 768.79 g/mol
• Exact Mass: 768.31
• IUPAC Name: (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid
• SMILES: C[C@H](O)C(=O)N(C[C@@H]1CNCC1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCOC(=O)N[C@@H](CN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C38H43F3N6O8/c1-22(48)35(51)47(19-24-16-42-17-28(24)41)33(38(2,3)13-14-55-37(54)44-30(36(52)53)21-46-31(49)11-12-32(46)50)34-43-29(26-15-25(39)9-10-27(26)40)20-45(34)18-23-7-5-4-6-8-23/h4-12,15,20,22,24,28,30,33,42,48H,13-14,16-19,21H2,1-3H3,(H,44,54)(H,52,53)/t22-,24-,28?,30-,33-/m0/s1
• InChIKey: KJPJWEJIAHDAMS-PGXBMRHISA-N
• XLogP: 3.21
• TPSA: 183.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	768.79
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid (CID 144716668) is (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid is C[C@H](O)C(=O)N(C[C@@H]1CNCC1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CCOC(=O)N[C@@H](CN1C(=O)C=CC1=O)C(=O)O.

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

The InChIKey is KJPJWEJIAHDAMS-PGXBMRHISA-N. The full InChI is InChI=1S/C38H43F3N6O8/c1-22(48)35(51)47(19-24-16-42-17-28(24)41)33(38(2,3)13-14-55-37(54)44-30(36(52)53)21-46-31(49)11-12-32(46)50)34-43-29(26-15-25(39)9-10-27(26)40)20-45(34)18-23-7-5-4-6-8-23/h4-12,15,20,22,24,28,30,33,42,48H,13-14,16-19,21H2,1-3H3,(H,44,54)(H,52,53)/t22-,24-,28?,30-,33-/m0/s1.

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

(2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 768.79 g/mol, XLogP of 3.21, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 144716668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).