[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate

C57H75F2N11O9 — CID 123743192

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate (PubChem CID 123743192) has the molecular formula C57H75F2N11O9 and a molecular weight of 1096.29 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate
• PubChem CID: 123743192
• Molecular Formula: C57H75F2N11O9
• Molecular Weight: 1096.29 g/mol
• Exact Mass: 1095.57
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate
• SMILES: CCC(CCN(C(=O)CN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C57H75F2N11O9/c1-7-40(27-30-70(49(74)32-60)51(57(4,5)6)52-65-45(42-31-39(58)21-24-43(42)59)34-68(52)33-37-15-10-8-11-16-37)64-56(78)79-35-38-19-22-41(23-20-38)63-53(75)44(17-14-28-62-55(61)77)66-54(76)50(36(2)3)67-46(71)18-12-9-13-29-69-47(72)25-26-48(69)73/h8,10-11,15-16,19-26,31,34,36,40,44,50-51H,7,9,12-14,17-18,27-30,32-33,35,60H2,1-6H3,(H,63,75)(H,64,78)(H,66,76)(H,67,71)(H3,61,62,77)
• InChIKey: RSNWDSPNQLTSDJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 282.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.29
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate (CID 123743192) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate is CCC(CCN(C(=O)CN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate?

The InChIKey is RSNWDSPNQLTSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75F2N11O9/c1-7-40(27-30-70(49(74)32-60)51(57(4,5)6)52-65-45(42-31-39(58)21-24-43(42)59)34-68(52)33-37-15-10-8-11-16-37)64-56(78)79-35-38-19-22-41(23-20-38)63-53(75)44(17-14-28-62-55(61)77)66-54(76)50(36(2)3)67-46(71)18-12-9-13-29-69-47(72)25-26-48(69)73/h8,10-11,15-16,19-26,31,34,36,40,44,50-51H,7,9,12-14,17-18,27-30,32-33,35,60H2,1-6H3,(H,63,75)(H,64,78)(H,66,76)(H,67,71)(H3,61,62,77).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate has a molecular weight of 1096.29 g/mol, XLogP of 6.34, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate is sourced from PubChem (CID 123743192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).