methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate

C19H23ClN4O3S — CID 51824670

IUPACmethyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17H,7-10H2,1-2H3,(H,21,22)(H,23,26)/t15-,17-/m1/s1
InChIKeyPUPYAGPYOHNTNW-NVXWUHKLSA-N
MW422.94 g/mol
LogP3.01
Rot. Bonds6

About methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 51824670) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID51824670
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Namemethyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17H,7-10H2,1-2H3,(H,21,22)(H,23,26)/t15-,17-/m1/s1
InChIKeyPUPYAGPYOHNTNW-NVXWUHKLSA-N
XLogP3.01
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

dimethyl (2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29132871
dimethyl (2S)-2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42651678
methyl (2R)-2-[[(4S)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51824004
dimethyl 2-[[4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]butanedioate
CID 45371141
methyl (2R)-2-[[(4R)-4-(2,5-difluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51819682
methyl (2R)-2-[[(4R)-4-(2,3-dimethoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 51829887
dimethyl (2R)-2-[[(4S)-4-(3-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51815800
dimethyl (2R)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 51808811
dimethyl (2S)-2-[[4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 42650838
dimethyl (2S)-2-[[(4S)-4-(2-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]pentanedioate
CID 29127861
methyl 2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetate
CID 29132507
(2S)-2-[[(4S)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoic acid
CID 51971623

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate (CID 51824670) is methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PUPYAGPYOHNTNW-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17H,7-10H2,1-2H3,(H,21,22)(H,23,26)/t15-,17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 422.94 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4R)-4-(4-chlorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51824670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).