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

C35H44N6O7 — CID 58384623

IUPACtert-butyl (2S)-2-[6-[2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)NCC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)cc1
InChIInChI=1S/C35H44N6O7/c1-34(2,3)47-32(45)40-17-7-9-26(40)29-38-24-16-13-22(19-25(24)39-29)28(42)20-36-30(43)21-11-14-23(15-12-21)37-31(44)27-10-8-18-41(27)33(46)48-35(4,5)6/h11-16,19,26-27H,7-10,17-18,20H2,1-6H3,(H,36,43)(H,37,44)(H,38,39)/t26-,27-/m0/s1
InChIKeyPALQLKQHPGJEIF-SVBPBHIXSA-N
MW660.77 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl (2S)-2-[6-[2-[[4-[[(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-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58384623) has the molecular formula C35H44N6O7 and a molecular weight of 660.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58384623
Molecular FormulaC35H44N6O7
Molecular Weight660.77 g/mol
Exact Mass660.33
IUPAC Nametert-butyl (2S)-2-[6-[2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)NCC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)cc1
InChIInChI=1S/C35H44N6O7/c1-34(2,3)47-32(45)40-17-7-9-26(40)29-38-24-16-13-22(19-25(24)39-29)28(42)20-36-30(43)21-11-14-23(15-12-21)37-31(44)27-10-8-18-41(27)33(46)48-35(4,5)6/h11-16,19,26-27H,7-10,17-18,20H2,1-6H3,(H,36,43)(H,37,44)(H,38,39)/t26-,27-/m0/s1
InChIKeyPALQLKQHPGJEIF-SVBPBHIXSA-N
XLogP5.59
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[2-[[4-[[(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-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 58384623) is tert-butyl (2S)-2-[6-[2-[[4-[[(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-[[(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-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)NCC(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[6-[2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]acetyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PALQLKQHPGJEIF-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H44N6O7/c1-34(2,3)47-32(45)40-17-7-9-26(40)29-38-24-16-13-22(19-25(24)39-29)28(42)20-36-30(43)21-11-14-23(15-12-21)37-31(44)27-10-8-18-41(27)33(46)48-35(4,5)6/h11-16,19,26-27H,7-10,17-18,20H2,1-6H3,(H,36,43)(H,37,44)(H,38,39)/t26-,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[2-[[4-[[(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-[[(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 660.77 g/mol, XLogP of 5.59, 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-[[(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 58384623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).