methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C52H53N9O6 — CID 123161791

About methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123161791) has the molecular formula C52H53N9O6 and a molecular weight of 900.05 g/mol. Its IUPAC name is methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 123161791
• Molecular Formula: C52H53N9O6
• Molecular Weight: 900.05 g/mol
• Exact Mass: 899.41
• IUPAC Name: methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C#CCC(NC(=O)OC)C(=O)N1CCCC1c1nc2ccc(-c3cc4ccc3CC(C)c3ccc(c(-c5ccc6nc(C7CCCN7C(=O)C(CC#N)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1
• InChI: InChI=1S/C52H53N9O6/c1-5-8-41(58-51(64)66-3)49(62)60-23-6-9-45(60)47-54-39-19-17-35(28-43(39)56-47)37-26-31-11-13-32-15-16-33(30(2)25-34(37)14-12-31)27-38(32)36-18-20-40-44(29-36)57-48(55-40)46-10-7-24-61(46)50(63)42(21-22-53)59-52(65)67-4/h1,12,14-20,26-30,41-42,45-46H,6-11,13,21,23-25H2,2-4H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)
• InChIKey: HMFKFNKFDCXIHO-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 198.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.05
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 123161791) is methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C#CCC(NC(=O)OC)C(=O)N1CCCC1c1nc2ccc(-c3cc4ccc3CC(C)c3ccc(c(-c5ccc6nc(C7CCCN7C(=O)C(CC#N)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.

What is the InChIKey of methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is HMFKFNKFDCXIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53N9O6/c1-5-8-41(58-51(64)66-3)49(62)60-23-6-9-45(60)47-54-39-19-17-35(28-43(39)56-47)37-26-31-11-13-32-15-16-33(30(2)25-34(37)14-12-31)27-38(32)36-18-20-40-44(29-36)57-48(55-40)46-10-7-24-61(46)50(63)42(21-22-53)59-52(65)67-4/h1,12,14-20,26-30,41-42,45-46H,6-11,13,21,23-25H2,2-4H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65).

What are the key properties of methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 900.05 g/mol, XLogP of 7.93, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123161791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).