benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C30H30N4O3 — CID 25264825

IUPACbenzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CC2)ccc1-c1ccc2nc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C30H30N4O3/c1-19-16-22(29(35)31-23-11-12-23)9-13-24(19)21-10-14-25-26(17-21)33-28(32-25)27-8-5-15-34(27)30(36)37-18-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14,16-17,23,27H,5,8,11-12,15,18H2,1H3,(H,31,35)(H,32,33)/t27-/m0/s1
InChIKeyIWKKLSFIDFMCHC-MHZLTWQESA-N
MW494.60 g/mol
LogP5.90
Rot. Bonds6

About benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 25264825) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID25264825
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Namebenzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)NC2CC2)ccc1-c1ccc2nc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]c2c1
InChIInChI=1S/C30H30N4O3/c1-19-16-22(29(35)31-23-11-12-23)9-13-24(19)21-10-14-25-26(17-21)33-28(32-25)27-8-5-15-34(27)30(36)37-18-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14,16-17,23,27H,5,8,11-12,15,18H2,1H3,(H,31,35)(H,32,33)/t27-/m0/s1
InChIKeyIWKKLSFIDFMCHC-MHZLTWQESA-N
XLogP5.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
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CID 89056405
2-phenyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 160567212
tert-butyl (2S)-2-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316320
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dimethylbenzamide
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tert-butyl (2S)-2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 90053601

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 25264825) is benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cc(C(=O)NC2CC2)ccc1-c1ccc2nc([C@@H]3CCCN3C(=O)OCc3ccccc3)[nH]c2c1.
What is the InChIKey of benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is IWKKLSFIDFMCHC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N4O3/c1-19-16-22(29(35)31-23-11-12-23)9-13-24(19)21-10-14-25-26(17-21)33-28(32-25)27-8-5-15-34(27)30(36)37-18-20-6-3-2-4-7-20/h2-4,6-7,9-10,13-14,16-17,23,27H,5,8,11-12,15,18H2,1H3,(H,31,35)(H,32,33)/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[6-[4-(cyclopropylcarbamoyl)-2-methylphenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25264825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).