methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H62N8O6 — CID 126580932

About methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126580932) has the molecular formula C51H62N8O6 and a molecular weight of 883.11 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126580932
• Molecular Formula: C51H62N8O6
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.48
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(C)CCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCC(C)N6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4C3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H62N8O6/c1-26(2)44(56-50(62)64-7)48(60)58-28(5)9-21-40(58)46-52-25-39(55-46)31-13-11-30(12-14-31)35-18-19-36(43-34-16-15-33(23-34)42(35)43)32-17-20-37-38(24-32)54-47(53-37)41-22-10-29(6)59(41)49(61)45(27(3)4)57-51(63)65-8/h11-14,17-20,24-29,33-34,40-41,44-45H,9-10,15-16,21-23H2,1-8H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t28?,29?,33?,34?,40-,41?,44?,45?/m0/s1
• InChIKey: KDGPJNOSTRRWHU-VIRQTWMZSA-N
• XLogP: 9.52
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126580932) is methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(C)CCC1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCC(C)N6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3C3CCC4C3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KDGPJNOSTRRWHU-VIRQTWMZSA-N. The full InChI is InChI=1S/C51H62N8O6/c1-26(2)44(56-50(62)64-7)48(60)58-28(5)9-21-40(58)46-52-25-39(55-46)31-13-11-30(12-14-31)35-18-19-36(43-34-16-15-33(23-34)42(35)43)32-17-20-37-38(24-32)54-47(53-37)41-22-10-29(6)59(41)49(61)45(27(3)4)57-51(63)65-8/h11-14,17-20,24-29,33-34,40-41,44-45H,9-10,15-16,21-23H2,1-8H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t28?,29?,33?,34?,40-,41?,44?,45?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 883.11 g/mol, XLogP of 9.52, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126580932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).