methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H45N7O7 — CID 58185344

About methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185344) has the molecular formula C31H45N7O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58185344
• Molecular Formula: C31H45N7O7
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.34
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2ccc3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)C1)C(C)C
• InChI: InChI=1S/C31H45N7O7/c1-17(2)24(35-30(42)44-5)28(40)37-13-11-20(16-37)27(39)32-15-19-9-10-21-22(14-19)34-26(33-21)23-8-7-12-38(23)29(41)25(18(3)4)36-31(43)45-6/h9-10,14,17-18,20,23-25H,7-8,11-13,15-16H2,1-6H3,(H,32,39)(H,33,34)(H,35,42)(H,36,43)/t20-,23-,24-,25-/m0/s1
• InChIKey: SJGIHOPPYHOTLF-VDVKDMFPSA-N
• XLogP: 2.45
• TPSA: 175.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185344) is methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-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)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2ccc3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SJGIHOPPYHOTLF-VDVKDMFPSA-N. The full InChI is InChI=1S/C31H45N7O7/c1-17(2)24(35-30(42)44-5)28(40)37-13-11-20(16-37)27(39)32-15-19-9-10-21-22(14-19)34-26(33-21)23-8-7-12-38(23)29(41)25(18(3)4)36-31(43)45-6/h9-10,14,17-18,20,23-25H,7-8,11-13,15-16H2,1-6H3,(H,32,39)(H,33,34)(H,35,42)(H,36,43)/t20-,23-,24-,25-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 627.74 g/mol, XLogP of 2.45, 10 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)-2-[6-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).