3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid

C43H47N13O10 — CID 146315817

About 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid

3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid (PubChem CID 146315817) has the molecular formula C43H47N13O10 and a molecular weight of 905.93 g/mol. Its IUPAC name is 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid
• PubChem CID: 146315817
• Molecular Formula: C43H47N13O10
• Molecular Weight: 905.93 g/mol
• Exact Mass: 905.36
• IUPAC Name: 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC(=O)NCCC(=O)O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21
• InChI: InChI=1S/C43H47N13O10/c1-5-55-30(18-23(3)51-55)39(61)49-41-47-28-20-25(37(44)59)21-32(64-15-9-16-66-43(63)46-12-10-33(57)58)34(28)53(41)13-7-8-14-54-35-29(22-27(38(45)60)26-11-17-65-36(26)35)48-42(54)50-40(62)31-19-24(4)52-56(31)6-2/h7-8,11,17-22H,5-6,9-10,12-16H2,1-4H3,(H2,44,59)(H2,45,60)(H,46,63)(H,57,58)(H,47,49,61)(H,48,50,62)/b8-7+
• InChIKey: UGIOOZUEHDJKDV-BQYQJAHWSA-N
• XLogP: 4.11
• TPSA: 313.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid (CID 146315817) is 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCOC(=O)NCCC(=O)O)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21.

What is the InChIKey of 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

The InChIKey is UGIOOZUEHDJKDV-BQYQJAHWSA-N. The full InChI is InChI=1S/C43H47N13O10/c1-5-55-30(18-23(3)51-55)39(61)49-41-47-28-20-25(37(44)59)21-32(64-15-9-16-66-43(63)46-12-10-33(57)58)34(28)53(41)13-7-8-14-54-35-29(22-27(38(45)60)26-11-17-65-36(26)35)48-42(54)50-40(62)31-19-24(4)52-56(31)6-2/h7-8,11,17-22H,5-6,9-10,12-16H2,1-4H3,(H2,44,59)(H2,45,60)(H,46,63)(H,57,58)(H,47,49,61)(H,48,50,62)/b8-7+.

What are the key properties of 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid?

3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid has a molecular weight of 905.93 g/mol, XLogP of 4.11, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid is sourced from PubChem (CID 146315817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).