methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H66N8O8 — CID 87351305

About methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87351305) has the molecular formula C50H66N8O8 and a molecular weight of 907.13 g/mol. Its IUPAC name is methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87351305
• Molecular Formula: C50H66N8O8
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.50
• IUPAC Name: methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](OC(C)(C)C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C50H66N8O8/c1-27(2)41(55-47(61)63-11)45(59)57-25-33(65-49(5,6)7)23-39(57)43-51-35-19-17-31(21-37(35)53-43)29-13-15-30(16-14-29)32-18-20-36-38(22-32)54-44(52-36)40-24-34(66-50(8,9)10)26-58(40)46(60)42(28(3)4)56-48(62)64-12/h13-22,27-28,33-34,39-42H,23-26H2,1-12H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t33-,34-,39+,40+,41+,42?/m1/s1
• InChIKey: SPJAISJZJOMSJG-IWTXECGRSA-N
• XLogP: 8.45
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87351305) is methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](OC(C)(C)C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SPJAISJZJOMSJG-IWTXECGRSA-N. The full InChI is InChI=1S/C50H66N8O8/c1-27(2)41(55-47(61)63-11)45(59)57-25-33(65-49(5,6)7)23-39(57)43-51-35-19-17-31(21-37(35)53-43)29-13-15-30(16-14-29)32-18-20-36-38(22-32)54-44(52-36)40-24-34(66-50(8,9)10)26-58(40)46(60)42(28(3)4)56-48(62)64-12/h13-22,27-28,33-34,39-42H,23-26H2,1-12H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t33-,34-,39+,40+,41+,42?/m1/s1.

What are the key properties of methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 907.13 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,4R)-2-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87351305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).