5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid

C47H54N12O10 — CID 158649287

About 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid

5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid (PubChem CID 158649287) has the molecular formula C47H54N12O10 and a molecular weight of 947.02 g/mol. Its IUPAC name is 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid
• PubChem CID: 158649287
• Molecular Formula: C47H54N12O10
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.41
• IUPAC Name: 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC(=O)CCCC(=O)O)c21
• InChI: InChI=1S/C47H54N12O10/c1-5-58-34(20-27(3)54-58)44-50-26-32-31-22-29(42(48)64)24-36(68-18-11-19-69-39(63)13-9-12-38(61)62)40(31)56(45(32)52-44)14-7-8-15-57-41-33(23-30(43(49)65)25-37(41)67-17-10-16-60)51-47(57)53-46(66)35-21-28(4)55-59(35)6-2/h7-8,20-26,60H,5-6,9-19H2,1-4H3,(H2,48,64)(H2,49,65)(H,61,62)(H,51,53,66)/b8-7+
• InChIKey: IBISFROUIPMLEN-BQYQJAHWSA-N
• XLogP: 4.69
• TPSA: 301.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid (CID 158649287) is 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCOC(=O)CCCC(=O)O)c21.

What is the InChIKey of 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid?

The InChIKey is IBISFROUIPMLEN-BQYQJAHWSA-N. The full InChI is InChI=1S/C47H54N12O10/c1-5-58-34(20-27(3)54-58)44-50-26-32-31-22-29(42(48)64)24-36(68-18-11-19-69-39(63)13-9-12-38(61)62)40(31)56(45(32)52-44)14-7-8-15-57-41-33(23-30(43(49)65)25-37(41)67-17-10-16-60)51-47(57)53-46(66)35-21-28(4)55-59(35)6-2/h7-8,20-26,60H,5-6,9-19H2,1-4H3,(H2,48,64)(H2,49,65)(H,61,62)(H,51,53,66)/b8-7+.

What are the key properties of 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid?

5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid has a molecular weight of 947.02 g/mol, XLogP of 4.69, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-carbamoyl-9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)pyrimido[4,5-b]indol-8-yl]oxypropoxy]-5-oxopentanoic acid is sourced from PubChem (CID 158649287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).