4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate

C57H74F2N13O11S- — CID 123263054

About 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate

4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate (PubChem CID 123263054) has the molecular formula C57H74F2N13O11S- and a molecular weight of 1187.36 g/mol. Its IUPAC name is 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate.

Molecular Properties

• Compound Name: 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate
• PubChem CID: 123263054
• Molecular Formula: C57H74F2N13O11S-
• Molecular Weight: 1187.36 g/mol
• Exact Mass: 1186.53
• IUPAC Name: 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)N2CCN(S(=O)[O-])CC2)C(c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H75F2N13O11S/c1-37(2)48(65-45(73)17-10-7-11-28-70-46(74)24-25-47(70)75)53(77)64-44(16-12-26-61-54(60)78)52(76)63-41-21-18-39(19-22-41)36-83-55(79)62-27-13-29-71(56(80)68-30-32-69(33-31-68)84(81)82)49(57(3,4)5)51-66-50(42-34-40(58)20-23-43(42)59)67-72(51)35-38-14-8-6-9-15-38/h6,8-9,14-15,18-25,34,37,44,48-49H,7,10-13,16-17,26-33,35-36H2,1-5H3,(H,62,79)(H,63,76)(H,64,77)(H,65,73)(H,81,82)(H3,60,61,78)/p-1
• InChIKey: NULLCOLCOHIVOZ-UHFFFAOYSA-M
• XLogP: 5.01
• TPSA: 315.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1187.36
LogP ≤ 5	5.01
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate?

The IUPAC name of 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate (CID 123263054) is 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate.

What is the SMILES notation for 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate?

The canonical SMILES for 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCN(C(=O)N2CCN(S(=O)[O-])CC2)C(c2nc(-c3cc(F)ccc3F)nn2Cc2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate?

The InChIKey is NULLCOLCOHIVOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C57H75F2N13O11S/c1-37(2)48(65-45(73)17-10-7-11-28-70-46(74)24-25-47(70)75)53(77)64-44(16-12-26-61-54(60)78)52(76)63-41-21-18-39(19-22-41)36-83-55(79)62-27-13-29-71(56(80)68-30-32-69(33-31-68)84(81)82)49(57(3,4)5)51-66-50(42-34-40(58)20-23-43(42)59)67-72(51)35-38-14-8-6-9-15-38/h6,8-9,14-15,18-25,34,37,44,48-49H,7,10-13,16-17,26-33,35-36H2,1-5H3,(H,62,79)(H,63,76)(H,64,77)(H,65,73)(H,81,82)(H3,60,61,78)/p-1.

What are the key properties of 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate?

4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate has a molecular weight of 1187.36 g/mol, XLogP of 5.01, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate is sourced from PubChem (CID 123263054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).