methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H46N8O6 — CID 76831888

About methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 76831888) has the molecular formula C46H46N8O6 and a molecular weight of 806.92 g/mol. Its IUPAC name is methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 76831888
• Molecular Formula: C46H46N8O6
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.35
• IUPAC Name: methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC1CCC2CCC(c3ncc(-c4ccc(-c5ccc(-c6ccc7nc(C8CCCN8C(=O)C(NC(=O)OC)c8ccccc8)[nH]c7c6)cc5)cc4)[nH]3)N2C1=O
• InChI: InChI=1S/C46H46N8O6/c1-59-45(57)51-35-22-19-33-20-23-39(54(33)43(35)55)41-47-26-37(50-41)30-16-14-28(15-17-30)27-10-12-29(13-11-27)32-18-21-34-36(25-32)49-42(48-34)38-9-6-24-53(38)44(56)40(52-46(58)60-2)31-7-4-3-5-8-31/h3-5,7-8,10-18,21,25-26,33,35,38-40H,6,9,19-20,22-24H2,1-2H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)
• InChIKey: AHQHAFDJDASTOZ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 76831888) is methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC1CCC2CCC(c3ncc(-c4ccc(-c5ccc(-c6ccc7nc(C8CCCN8C(=O)C(NC(=O)OC)c8ccccc8)[nH]c7c6)cc5)cc4)[nH]3)N2C1=O.

What is the InChIKey of methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AHQHAFDJDASTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N8O6/c1-59-45(57)51-35-22-19-33-20-23-39(54(33)43(35)55)41-47-26-37(50-41)30-16-14-28(15-17-30)27-10-12-29(13-11-27)32-18-21-34-36(25-32)49-42(48-34)38-9-6-24-53(38)44(56)40(52-46(58)60-2)31-7-4-3-5-8-31/h3-5,7-8,10-18,21,25-26,33,35,38-40H,6,9,19-20,22-24H2,1-2H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58).

What are the key properties of methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 806.92 g/mol, XLogP of 7.60, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[6-[4-[4-[2-[6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 76831888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).