3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid

C45H51N15O8 — CID 171561683

About 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid

3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid (PubChem CID 171561683) has the molecular formula C45H51N15O8 and a molecular weight of 930.00 g/mol. Its IUPAC name is 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid
• PubChem CID: 171561683
• Molecular Formula: C45H51N15O8
• Molecular Weight: 930.00 g/mol
• Exact Mass: 929.40
• IUPAC Name: 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid
• 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(OC/C=C/Cn3cc(NCCC(=O)O)cn3)c21
• InChI: InChI=1S/C45H51N15O8/c1-6-59-33(18-26(3)54-59)42(65)52-44-50-31-20-28(40(46)63)22-35(67-5)38(31)57(44)15-8-9-16-58-39-32(51-45(58)53-43(66)34-19-27(4)55-60(34)7-2)21-29(41(47)64)23-36(39)68-17-11-10-14-56-25-30(24-49-56)48-13-12-37(61)62/h8-11,18-25,48H,6-7,12-17H2,1-5H3,(H2,46,63)(H2,47,64)(H,61,62)(H,50,52,65)(H,51,53,66)/b9-8+,11-10+
• InChIKey: VJSYDWFYMDWYES-BNFZFUHLSA-N
• XLogP: 4.12
• TPSA: 301.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.00
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid?

The IUPAC name of 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid (CID 171561683) is 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid?

The canonical SMILES for 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid 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(OC/C=C/Cn3cc(NCCC(=O)O)cn3)c21.

What is the InChIKey of 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid?

The InChIKey is VJSYDWFYMDWYES-BNFZFUHLSA-N. The full InChI is InChI=1S/C45H51N15O8/c1-6-59-33(18-26(3)54-59)42(65)52-44-50-31-20-28(40(46)63)22-35(67-5)38(31)57(44)15-8-9-16-58-39-32(51-45(58)53-43(66)34-19-27(4)55-60(34)7-2)21-29(41(47)64)23-36(39)68-17-11-10-14-56-25-30(24-49-56)48-13-12-37(61)62/h8-11,18-25,48H,6-7,12-17H2,1-5H3,(H2,46,63)(H2,47,64)(H,61,62)(H,50,52,65)(H,51,53,66)/b9-8+,11-10+.

What are the key properties of 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid?

3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid has a molecular weight of 930.00 g/mol, XLogP of 4.12, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(E)-4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-enyl]pyrazol-4-yl]amino]propanoic acid is sourced from PubChem (CID 171561683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).