tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C36H46N6O7 — CID 59449966

About tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59449966) has the molecular formula C36H46N6O7 and a molecular weight of 674.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 59449966
• Molecular Formula: C36H46N6O7
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.34
• IUPAC Name: tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccc(C(=O)NCC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H46N6O7/c1-21-12-13-23(19-25(21)40-32(45)28-11-9-17-42(28)34(47)49-36(5,6)7)31(44)37-20-29(43)22-14-15-24-26(18-22)39-30(38-24)27-10-8-16-41(27)33(46)48-35(2,3)4/h12-15,18-19,27-28H,8-11,16-17,20H2,1-7H3,(H,37,44)(H,38,39)(H,40,45)/t27-,28-/m0/s1
• InChIKey: VLFSGQKABBTJME-NSOVKSMOSA-N
• XLogP: 5.89
• TPSA: 163.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59449966) is tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(C(=O)NCC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)cc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VLFSGQKABBTJME-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H46N6O7/c1-21-12-13-23(19-25(21)40-32(45)28-11-9-17-42(28)34(47)49-36(5,6)7)31(44)37-20-29(43)22-14-15-24-26(18-22)39-30(38-24)27-10-8-16-41(27)33(46)48-35(2,3)4/h12-15,18-19,27-28H,8-11,16-17,20H2,1-7H3,(H,37,44)(H,38,39)(H,40,45)/t27-,28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 674.80 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[2-[[4-methyl-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59449966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).