methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C42H52N10O6 — CID 70649232

About methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70649232) has the molecular formula C42H52N10O6 and a molecular weight of 792.94 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70649232
• Molecular Formula: C42H52N10O6
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.41
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)[nH]c5c4)nnc3c2)[nH]1
• InChI: InChI=1S/C42H52N10O6/c1-7-23(3)35(47-41(55)57-5)39(53)51-17-9-11-33(51)37-43-22-32(46-37)27-14-13-25-19-29(49-50-30(25)20-27)26-15-16-28-31(21-26)45-38(44-28)34-12-10-18-52(34)40(54)36(24(4)8-2)48-42(56)58-6/h13-16,19-24,33-36H,7-12,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,55)(H,48,56)/t23-,24-,33+,34+,35+,36+/m1/s1
• InChIKey: VOKUKPSZQXDITJ-OYDNEJTASA-N
• XLogP: 6.43
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 70649232) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)[nH]c5c4)nnc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is VOKUKPSZQXDITJ-OYDNEJTASA-N. The full InChI is InChI=1S/C42H52N10O6/c1-7-23(3)35(47-41(55)57-5)39(53)51-17-9-11-33(51)37-43-22-32(46-37)27-14-13-25-19-29(49-50-30(25)20-27)26-15-16-28-31(21-26)45-38(44-28)34-12-10-18-52(34)40(54)36(24(4)8-2)48-42(56)58-6/h13-16,19-24,33-36H,7-12,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,55)(H,48,56)/t23-,24-,33+,34+,35+,36+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 792.94 g/mol, XLogP of 6.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cinnolin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70649232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).