methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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

C50H50N10O6 — CID 78002114

About methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 78002114) has the molecular formula C50H50N10O6 and a molecular weight of 887.01 g/mol. Its IUPAC name is methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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: 78002114
• Molecular Formula: C50H50N10O6
• Molecular Weight: 887.01 g/mol
• Exact Mass: 886.39
• IUPAC Name: methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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: COC(=O)NC(CC#N)C(=O)N1CCCC1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc(C7CCCN7C(=O)C(CC#N)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1
• InChI: InChI=1S/C50H50N10O6/c1-65-49(63)57-39(19-21-51)47(61)59-23-3-5-43(59)45-53-37-17-15-33(27-41(37)55-45)35-25-29-7-11-31(35)13-9-30-8-12-32(14-10-29)36(26-30)34-16-18-38-42(28-34)56-46(54-38)44-6-4-24-60(44)48(62)40(20-22-52)58-50(64)66-2/h7-8,11-12,15-18,25-28,39-40,43-44H,3-6,9-10,13-14,19-20,23-24H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)
• InChIKey: HJRMUKDVISMCOP-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 222.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.01
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 78002114) is methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 COC(=O)NC(CC#N)C(=O)N1CCCC1c1nc2ccc(-c3cc4ccc3CCc3ccc(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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 HJRMUKDVISMCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N10O6/c1-65-49(63)57-39(19-21-51)47(61)59-23-3-5-43(59)45-53-37-17-15-33(27-41(37)55-45)35-25-29-7-11-31(35)13-9-30-8-12-32(14-10-29)36(26-30)34-16-18-38-42(28-34)56-46(54-38)44-6-4-24-60(44)48(62)40(20-22-52)58-50(64)66-2/h7-8,11-12,15-18,25-28,39-40,43-44H,3-6,9-10,13-14,19-20,23-24H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64).

What are the key properties of methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 887.01 g/mol, XLogP of 7.26, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-cyano-1-[2-[6-[11-[2-[1-[3-cyano-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-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 78002114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).