1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid

C49H58N14O12S — CID 164587851

About 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid

1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid (PubChem CID 164587851) has the molecular formula C49H58N14O12S and a molecular weight of 1067.16 g/mol. Its IUPAC name is 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid
• PubChem CID: 164587851
• Molecular Formula: C49H58N14O12S
• Molecular Weight: 1067.16 g/mol
• Exact Mass: 1066.41
• IUPAC Name: 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)CC(SCC(N)C(=O)O)C3=O)c21
• InChI: InChI=1S/C49H58N14O12S/c1-7-62-33(18-26(3)56-62)43(67)54-48-53-32-21-29(46(70)71)23-35(74-6)40(32)60(48)14-9-10-15-61-41-31(52-49(61)55-44(68)34-19-27(4)57-63(34)8-2)20-28(42(51)66)22-36(41)75-17-11-13-58(5)38(64)12-16-59-39(65)24-37(45(59)69)76-25-30(50)47(72)73/h9-10,18-23,30,37H,7-8,11-17,24-25,50H2,1-6H3,(H2,51,66)(H,70,71)(H,72,73)(H,52,55,68)(H,53,54,67)/b10-9+
• InChIKey: DJUGTLYHONAKAR-MDZDMXLPSA-N
• XLogP: 2.89
• TPSA: 349.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.16
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid?

The IUPAC name of 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid (CID 164587851) is 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid.

What is the SMILES notation for 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid?

The canonical SMILES for 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN(C)C(=O)CCN3C(=O)CC(SCC(N)C(=O)O)C3=O)c21.

What is the InChIKey of 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid?

The InChIKey is DJUGTLYHONAKAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C49H58N14O12S/c1-7-62-33(18-26(3)56-62)43(67)54-48-53-32-21-29(46(70)71)23-35(74-6)40(32)60(48)14-9-10-15-61-41-31(52-49(61)55-44(68)34-19-27(4)57-63(34)8-2)20-28(42(51)66)22-36(41)75-17-11-13-58(5)38(64)12-16-59-39(65)24-37(45(59)69)76-25-30(50)47(72)73/h9-10,18-23,30,37H,7-8,11-17,24-25,50H2,1-6H3,(H2,51,66)(H,70,71)(H,72,73)(H,52,55,68)(H,53,54,67)/b10-9+.

What are the key properties of 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid?

1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid has a molecular weight of 1067.16 g/mol, XLogP of 2.89, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[3-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoyl-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-carboxylic acid is sourced from PubChem (CID 164587851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).