ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate

C50H60N12O10 — CID 159367527

About ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate

ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate (PubChem CID 159367527) has the molecular formula C50H60N12O10 and a molecular weight of 989.10 g/mol. Its IUPAC name is ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate
• PubChem CID: 159367527
• Molecular Formula: C50H60N12O10
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.46
• IUPAC Name: ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate
• SMILES: CCOC(=O)CCNC(=O)OCCCOc1cc(C(N)=O)cc2nc(CC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCOC)c43)c12
• InChI: InChI=1S/C50H60N12O10/c1-7-61-37(22-30(4)57-61)39(63)28-42-55-36-25-33(47(52)66)27-41(71-20-13-21-72-50(67)53-15-14-43(64)69-9-3)45(36)59(42)16-10-11-17-60-44-34(24-32(46(51)65)26-40(44)70-19-12-18-68-6)35-29-54-48(56-49(35)60)38-23-31(5)58-62(38)8-2/h10-11,22-27,29H,7-9,12-21,28H2,1-6H3,(H2,51,65)(H2,52,66)(H,53,67)/b11-10+
• InChIKey: LJHYUAUXWPGIHR-ZHACJKMWSA-N
• XLogP: 5.39
• TPSA: 279.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.10
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate?

The IUPAC name of ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate (CID 159367527) is ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate.

What is the SMILES notation for ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate?

The canonical SMILES for ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate is CCOC(=O)CCNC(=O)OCCCOc1cc(C(N)=O)cc2nc(CC(=O)c3cc(C)nn3CC)n(C/C=C/Cn3c4nc(-c5cc(C)nn5CC)ncc4c4cc(C(N)=O)cc(OCCCOC)c43)c12.

What is the InChIKey of ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate?

The InChIKey is LJHYUAUXWPGIHR-ZHACJKMWSA-N. The full InChI is InChI=1S/C50H60N12O10/c1-7-61-37(22-30(4)57-61)39(63)28-42-55-36-25-33(47(52)66)27-41(71-20-13-21-72-50(67)53-15-14-43(64)69-9-3)45(36)59(42)16-10-11-17-60-44-34(24-32(46(51)65)26-40(44)70-19-12-18-68-6)35-29-54-48(56-49(35)60)38-23-31(5)58-62(38)8-2/h10-11,22-27,29H,7-9,12-21,28H2,1-6H3,(H2,51,65)(H2,52,66)(H,53,67)/b11-10+.

What are the key properties of ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate?

ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate has a molecular weight of 989.10 g/mol, XLogP of 5.39, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-methoxypropoxy)pyrimido[4,5-b]indol-9-yl]but-2-enyl]-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoate is sourced from PubChem (CID 159367527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).