methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H52N8O8 — CID 57411513

About methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57411513) has the molecular formula C39H52N8O8 and a molecular weight of 760.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57411513
• Molecular Formula: C39H52N8O8
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(-c2nc3ccc(NC(=O)[C@]4(C)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3[nH]2)cc1)C(C)C
• InChI: InChI=1S/C39H52N8O8/c1-22(2)29(44-36(52)54-7)32(48)46-19-9-17-38(46,5)34(50)40-25-13-11-24(12-14-25)31-42-27-16-15-26(21-28(27)43-31)41-35(51)39(6)18-10-20-47(39)33(49)30(23(3)4)45-37(53)55-8/h11-16,21-23,29-30H,9-10,17-20H2,1-8H3,(H,40,50)(H,41,51)(H,42,43)(H,44,52)(H,45,53)/t29-,30-,38-,39-/m0/s1
• InChIKey: BVIBKDHDRXGCKC-QQHZAIQZSA-N
• XLogP: 4.63
• TPSA: 204.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57411513) is methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)Nc1ccc(-c2nc3ccc(NC(=O)[C@]4(C)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3[nH]2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BVIBKDHDRXGCKC-QQHZAIQZSA-N. The full InChI is InChI=1S/C39H52N8O8/c1-22(2)29(44-36(52)54-7)32(48)46-19-9-17-38(46,5)34(50)40-25-13-11-24(12-14-25)31-42-27-16-15-26(21-28(27)43-31)41-35(51)39(6)18-10-20-47(39)33(49)30(23(3)4)45-37(53)55-8/h11-16,21-23,29-30H,9-10,17-20H2,1-8H3,(H,40,50)(H,41,51)(H,42,43)(H,44,52)(H,45,53)/t29-,30-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 760.89 g/mol, XLogP of 4.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57411513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).