benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate

C29H26Cl2N4O4 — CID 59655152

IUPACbenzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCC(NC(=O)c1ccc(C(=O)N2CCCC2C(=O)OCc2ccccc2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H26Cl2N4O4/c1-17(26-33-23-12-10-20(30)15-24(23)34-26)32-27(36)19-9-11-21(22(31)14-19)28(37)35-13-5-8-25(35)29(38)39-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14-15,17,25H,5,8,13,16H2,1H3,(H,32,36)(H,33,34)
InChIKeyBFTWVJGSRIANMT-UHFFFAOYSA-N
MW565.46 g/mol
LogP5.71
Rot. Bonds7

About benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate

benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 59655152) has the molecular formula C29H26Cl2N4O4 and a molecular weight of 565.46 g/mol. Its IUPAC name is benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID59655152
Molecular FormulaC29H26Cl2N4O4
Molecular Weight565.46 g/mol
Exact Mass564.13
IUPAC Namebenzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCC(NC(=O)c1ccc(C(=O)N2CCCC2C(=O)OCc2ccccc2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C29H26Cl2N4O4/c1-17(26-33-23-12-10-20(30)15-24(23)34-26)32-27(36)19-9-11-21(22(31)14-19)28(37)35-13-5-8-25(35)29(38)39-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14-15,17,25H,5,8,13,16H2,1H3,(H,32,36)(H,33,34)
InChIKeyBFTWVJGSRIANMT-UHFFFAOYSA-N
XLogP5.71
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.46
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-[6-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]amino]quinazoline-7-carbonyl]pyrrolidine-2-carboxylate
CID 68932915
(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
CID 69315326
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
CID 59655302
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
CID 59655135
3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide
CID 142911617
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
CID 59655103
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(diethylamino)propyl]piperidine-1-carbonyl]benzamide
CID 59655317
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[1-(ethylamino)pentyl]piperidine-1-carbonyl]benzamide
CID 69309834
ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate
CID 59655284

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate (CID 59655152) is benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate is CC(NC(=O)c1ccc(C(=O)N2CCCC2C(=O)OCc2ccccc2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is BFTWVJGSRIANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O4/c1-17(26-33-23-12-10-20(30)15-24(23)34-26)32-27(36)19-9-11-21(22(31)14-19)28(37)35-13-5-8-25(35)29(38)39-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14-15,17,25H,5,8,13,16H2,1H3,(H,32,36)(H,33,34).
What are the key properties of benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate?
benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 565.46 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59655152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).