methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C45H55FN8O6 — CID 90367716

About methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 90367716) has the molecular formula C45H55FN8O6 and a molecular weight of 822.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 90367716
• Molecular Formula: C45H55FN8O6
• Molecular Weight: 822.98 g/mol
• Exact Mass: 822.42
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: COC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)[nH]c5c4)cc3F)cc2[nH]1)C(C)C
• InChI: InChI=1S/C45H55FN8O6/c1-23(2)38(51-44(57)59-8)42(55)53-21-25(5)16-36(53)40-48-33-15-12-29(20-35(33)50-40)30-13-10-27(18-31(30)46)28-11-14-32-34(19-28)49-41(47-32)37-17-26(6)22-54(37)43(56)39(24(3)4)52(7)45(58)60-9/h10-15,18-20,23-26,36-39H,16-17,21-22H2,1-9H3,(H,47,49)(H,48,50)(H,51,57)/t25-,26-,36-,37-,38?,39-/m0/s1
• InChIKey: VHNYUXPUVQFYNO-WMCMSKLUSA-N
• XLogP: 7.83
• TPSA: 165.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.98
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 90367716) is methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is COC(=O)NC(C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)OC)[nH]c5c4)cc3F)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is VHNYUXPUVQFYNO-WMCMSKLUSA-N. The full InChI is InChI=1S/C45H55FN8O6/c1-23(2)38(51-44(57)59-8)42(55)53-21-25(5)16-36(53)40-48-33-15-12-29(20-35(33)50-40)30-13-10-27(18-31(30)46)28-11-14-32-34(19-28)49-41(47-32)37-17-26(6)22-54(37)43(56)39(24(3)4)52(7)45(58)60-9/h10-15,18-20,23-26,36-39H,16-17,21-22H2,1-9H3,(H,47,49)(H,48,50)(H,51,57)/t25-,26-,36-,37-,38?,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 822.98 g/mol, XLogP of 7.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[6-[3-fluoro-4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90367716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).