[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C62H76F3N11O12 — CID 144716596

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 144716596) has the molecular formula C62H76F3N11O12 and a molecular weight of 1224.35 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 144716596
• Molecular Formula: C62H76F3N11O12
• Molecular Weight: 1224.35 g/mol
• Exact Mass: 1223.56
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2C[C@@H](CN(C[C@@H](c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C(=O)N3CC(=O)[C@H](O)C3)[C@@H](F)C2)cc1
• InChI: InChI=1S/C62H76F3N11O12/c1-38(2)56(71-53(79)13-7-4-8-25-76-54(80)20-21-55(76)81)59(83)70-49(12-9-24-67-60(66)84)58(82)68-44-17-14-40(15-18-44)37-88-62(86)75-31-42(48(65)33-75)30-73(61(85)74-35-51(77)52(78)36-74)32-46(41-22-26-87-27-23-41)57-69-50(45-28-43(63)16-19-47(45)64)34-72(57)29-39-10-5-3-6-11-39/h3,5-6,10-11,14-21,28,34,38,41-42,46,48-49,51,56,77H,4,7-9,12-13,22-27,29-33,35-37H2,1-2H3,(H,68,82)(H,70,83)(H,71,79)(H3,66,67,84)/t42-,46-,48+,49+,51-,56+/m1/s1
• InChIKey: YDNCXKPFZUIVAZ-RFTMFMMESA-N
• XLogP: 5.16
• TPSA: 297.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.35
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 144716596) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2C[C@@H](CN(C[C@@H](c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C(=O)N3CC(=O)[C@H](O)C3)[C@@H](F)C2)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is YDNCXKPFZUIVAZ-RFTMFMMESA-N. The full InChI is InChI=1S/C62H76F3N11O12/c1-38(2)56(71-53(79)13-7-4-8-25-76-54(80)20-21-55(76)81)59(83)70-49(12-9-24-67-60(66)84)58(82)68-44-17-14-40(15-18-44)37-88-62(86)75-31-42(48(65)33-75)30-73(61(85)74-35-51(77)52(78)36-74)32-46(41-22-26-87-27-23-41)57-69-50(45-28-43(63)16-19-47(45)64)34-72(57)29-39-10-5-3-6-11-39/h3,5-6,10-11,14-21,28,34,38,41-42,46,48-49,51,56,77H,4,7-9,12-13,22-27,29-33,35-37H2,1-2H3,(H,68,82)(H,70,83)(H,71,79)(H3,66,67,84)/t42-,46-,48+,49+,51-,56+/m1/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 1224.35 g/mol, XLogP of 5.16, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 144716596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).