methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H60N8O6 — CID 90053562

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90053562) has the molecular formula C51H60N8O6 and a molecular weight of 881.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90053562
• Molecular Formula: C51H60N8O6
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.46
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3C=CC4C3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C51H60N8O6/c1-26(2)44(56-50(62)64-7)48(60)58-24-28(5)19-40(58)46-52-23-39(55-46)31-11-9-30(10-12-31)35-16-17-36(43-34-14-13-33(21-34)42(35)43)32-15-18-37-38(22-32)54-47(53-37)41-20-29(6)25-59(41)49(61)45(27(3)4)57-51(63)65-8/h9-18,22-23,26-29,33-34,40-41,44-45H,19-21,24-25H2,1-8H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t28-,29-,33?,34?,40-,41-,44-,45-/m0/s1
• InChIKey: APSZLHYQOVUVHH-SRPMTTSSSA-N
• XLogP: 9.01
• 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	881.09
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90053562) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3C=CC4C3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is APSZLHYQOVUVHH-SRPMTTSSSA-N. The full InChI is InChI=1S/C51H60N8O6/c1-26(2)44(56-50(62)64-7)48(60)58-24-28(5)19-40(58)46-52-23-39(55-46)31-11-9-30(10-12-31)35-16-17-36(43-34-14-13-33(21-34)42(35)43)32-15-18-37-38(22-32)54-47(53-37)41-20-29(6)25-59(41)49(61)45(27(3)4)57-51(63)65-8/h9-18,22-23,26-29,33-34,40-41,44-45H,19-21,24-25H2,1-8H3,(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-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 881.09 g/mol, XLogP of 9.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90053562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).