tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

C24H27ClN4O3S — CID 69410146

IUPACtert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@H](C(=O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27ClN4O3S/c1-15-10-11-18(29(15)23(31)32-24(2,3)4)21(30)27-22-26-17(19-12-13-20(25)33-19)14-28(22)16-8-6-5-7-9-16/h5-9,12-15,18H,10-11H2,1-4H3,(H,26,27,30)/t15-,18+/m0/s1
InChIKeyJCDQSOWNMUNOGA-MAUKXSAKSA-N
MW487.03 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 69410146) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID69410146
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Nametert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@H](C(=O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27ClN4O3S/c1-15-10-11-18(29(15)23(31)32-24(2,3)4)21(30)27-22-26-17(19-12-13-20(25)33-19)14-28(22)16-8-6-5-7-9-16/h5-9,12-15,18H,10-11H2,1-4H3,(H,26,27,30)/t15-,18+/m0/s1
InChIKeyJCDQSOWNMUNOGA-MAUKXSAKSA-N
XLogP5.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
CID 142419899
4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
CID 142419954
(2R,4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
CID 142419992
N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide
CID 142420138
(2R,4S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(methylamino)-4-[5-(1-methylimidazol-4-yl)thiophen-2-yl]butanamide
CID 156570434
5-Chloro-N-((1-(4-(2-oxoimidazolidin-1-yl)phenyl)-1H-imidazol-4-yl)methyl)thiophene-2-carboxamide
CID 16062067
5-chloro-N-[[1-[4-(2-oxopyrrolidin-1-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 16062179
5-chloro-N-[[1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide
CID 16062181
N-(4-chlorophenyl)-N'-(2-(4-(5-methyl-3-oxo-1H-imidazo[1,5-c]imidazol-2(3H)-yl)-1-piperidinyl)-2-oxo-1-(2-thienyl)ethyl)urea
CID 23138277
1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea
CID 58857964
tert-butyl (2R,5S)-2-[[2-(5-chlorothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 68898122
N-[[1-(4-aminophenyl)-2-(1-methylimidazol-4-yl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 69238875

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate (CID 69410146) is tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@H](C(=O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is JCDQSOWNMUNOGA-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-15-10-11-18(29(15)23(31)32-24(2,3)4)21(30)27-22-26-17(19-12-13-20(25)33-19)14-28(22)16-8-6-5-7-9-16/h5-9,12-15,18H,10-11H2,1-4H3,(H,26,27,30)/t15-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 487.03 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]carbamoyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69410146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).