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

C46H58N8O6 — CID 90369927

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

methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90369927) has the molecular formula C46H58N8O6 and a molecular weight of 819.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90369927
• Molecular Formula: C46H58N8O6
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.45
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H]1C[C@@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@H](CC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)cc3[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C46H58N8O6/c1-9-27-19-37(53(23-27)43(55)39(25(3)4)51-45(57)59-7)41-47-33-17-15-31(21-35(33)49-41)29-11-13-30(14-12-29)32-16-18-34-36(22-32)50-42(48-34)38-20-28(10-2)24-54(38)44(56)40(26(5)6)52-46(58)60-8/h11-18,21-22,25-28,37-40H,9-10,19-20,23-24H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,37-,38-,39-,40-/m0/s1
• InChIKey: JRMHUPAPQWIMGJ-JVGMIBGKSA-N
• XLogP: 8.13
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90369927) is methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1C[C@@H](c2nc3ccc(-c4ccc(-c5ccc6nc([C@@H]7C[C@H](CC)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)cc4)cc3[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

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

The InChIKey is JRMHUPAPQWIMGJ-JVGMIBGKSA-N. The full InChI is InChI=1S/C46H58N8O6/c1-9-27-19-37(53(23-27)43(55)39(25(3)4)51-45(57)59-7)41-47-33-17-15-31(21-35(33)49-41)29-11-13-30(14-12-29)32-16-18-34-36(22-32)50-42(48-34)38-20-28(10-2)24-54(38)44(56)40(26(5)6)52-46(58)60-8/h11-18,21-22,25-28,37-40H,9-10,19-20,23-24H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,37-,38-,39-,40-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 819.02 g/mol, XLogP of 8.13, 12 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)-4-ethyl-2-[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90369927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).