1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C52H64N16O10 — CID 171430653

About 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 171430653) has the molecular formula C52H64N16O10 and a molecular weight of 1073.19 g/mol. Its IUPAC name is 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 171430653
• Molecular Formula: C52H64N16O10
• Molecular Weight: 1073.19 g/mol
• Exact Mass: 1072.50
• IUPAC Name: 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)[C@H](CCCCN)NC(=O)CCN3C(=O)C=CC3=O)c21
• InChI: InChI=1S/C52H64N16O10/c1-7-67-37(24-30(3)61-67)48(74)59-51-57-35-26-32(46(54)72)28-39(77-6)44(35)65(51)20-11-12-21-66-45-36(58-52(66)60-49(75)38-25-31(4)62-68(38)8-2)27-33(47(55)73)29-40(45)78-23-13-19-63(5)50(76)34(14-9-10-18-53)56-41(69)17-22-64-42(70)15-16-43(64)71/h11-12,15-16,24-29,34H,7-10,13-14,17-23,53H2,1-6H3,(H2,54,72)(H2,55,73)(H,56,69)(H,57,59,74)(H,58,60,75)/b12-11+/t34-/m0/s1
• InChIKey: CVHHLSFEVFAPAI-GPSJOJJHSA-N
• XLogP: 2.56
• TPSA: 346.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.19
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 171430653) is 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)[C@H](CCCCN)NC(=O)CCN3C(=O)C=CC3=O)c21.

What is the InChIKey of 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is CVHHLSFEVFAPAI-GPSJOJJHSA-N. The full InChI is InChI=1S/C52H64N16O10/c1-7-67-37(24-30(3)61-67)48(74)59-51-57-35-26-32(46(54)72)28-39(77-6)44(35)65(51)20-11-12-21-66-45-36(58-52(66)60-49(75)38-25-31(4)62-68(38)8-2)27-33(47(55)73)29-40(45)78-23-13-19-63(5)50(76)34(14-9-10-18-53)56-41(69)17-22-64-42(70)15-16-43(64)71/h11-12,15-16,24-29,34H,7-10,13-14,17-23,53H2,1-6H3,(H2,54,72)(H2,55,73)(H,56,69)(H,57,59,74)(H,58,60,75)/b12-11+/t34-/m0/s1.

What are the key properties of 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 1073.19 g/mol, XLogP of 2.56, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[3-[[(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]-methylamino]propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 171430653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).