tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

C31H33N7O5 — CID 70854391

IUPACtert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(NC(=O)CNC(=O)c4cccnc4)cc3)[nH]c2c1
InChIInChI=1S/C31H33N7O5/c1-31(2,3)43-30(42)38-15-5-7-25(38)29(41)35-22-12-13-23-24(16-22)37-27(36-23)19-8-10-21(11-9-19)34-26(39)18-33-28(40)20-6-4-14-32-17-20/h4,6,8-14,16-17,25H,5,7,15,18H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t25-/m0/s1
InChIKeyUBMKEZUPGPFWAJ-VWLOTQADSA-N
MW583.65 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70854391) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70854391
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Nametert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(NC(=O)CNC(=O)c4cccnc4)cc3)[nH]c2c1
InChIInChI=1S/C31H33N7O5/c1-31(2,3)43-30(42)38-15-5-7-25(38)29(41)35-22-12-13-23-24(16-22)37-27(36-23)19-8-10-21(11-9-19)34-26(39)18-33-28(40)20-6-4-14-32-17-20/h4,6,8-14,16-17,25H,5,7,15,18H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t25-/m0/s1
InChIKeyUBMKEZUPGPFWAJ-VWLOTQADSA-N
XLogP4.33
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]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-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 70854391) is tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc2nc(-c3ccc(NC(=O)CNC(=O)c4cccnc4)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UBMKEZUPGPFWAJ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-31(2,3)43-30(42)38-15-5-7-25(38)29(41)35-22-12-13-23-24(16-22)37-27(36-23)19-8-10-21(11-9-19)34-26(39)18-33-28(40)20-6-4-14-32-17-20/h4,6,8-14,16-17,25H,5,7,15,18H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-[[2-(pyridine-3-carbonylamino)acetyl]amino]phenyl]-3H-benzimidazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70854391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).