cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate

C27H36ClN3O5S2 — CID 24866372

IUPACcyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate
SMILESCc1nc(NC(=O)CC[C@@H](NC2CCCCC2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C27H36ClN3O5S2/c1-17-25(18-12-13-21(28)23(16-18)38(2,34)35)37-27(29-17)31-24(32)15-14-22(30-19-8-4-3-5-9-19)26(33)36-20-10-6-7-11-20/h12-13,16,19-20,22,30H,3-11,14-15H2,1-2H3,(H,29,31,32)/t22-/m1/s1
InChIKeyIJZJPFRNGKHCCS-JOCHJYFZSA-N
MW582.19 g/mol
LogP5.67
Rot. Bonds10

About cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate

cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate (PubChem CID 24866372) has the molecular formula C27H36ClN3O5S2 and a molecular weight of 582.19 g/mol. Its IUPAC name is cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate.

Molecular Properties

Compound Namecyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate
PubChem CID24866372
Molecular FormulaC27H36ClN3O5S2
Molecular Weight582.19 g/mol
Exact Mass581.18
IUPAC Namecyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate
SMILESCc1nc(NC(=O)CC[C@@H](NC2CCCCC2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C27H36ClN3O5S2/c1-17-25(18-12-13-21(28)23(16-18)38(2,34)35)37-27(29-17)31-24(32)15-14-22(30-19-8-4-3-5-9-19)26(33)36-20-10-6-7-11-20/h12-13,16,19-20,22,30H,3-11,14-15H2,1-2H3,(H,29,31,32)/t22-/m1/s1
InChIKeyIJZJPFRNGKHCCS-JOCHJYFZSA-N
XLogP5.67
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.19
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate with MolForge

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Related Compounds

(2S)-4-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-4-oxobutanoic acid
CID 89319876
cyclopentyl (2R)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
CID 87489278
cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-methylpentanoate
CID 24804795
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride
CID 86639507
5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine;N-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide;cyclopentyl (2S)-2-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-3-phenylpropanoate
CID 159464355
cyclopentyl (2S)-2-[[4-[[5-(4-chloro-3-methylsulfinylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]amino]propanoate
CID 143574694
1-[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-pyridin-3-ylurea
CID 87061382
N-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71550486
2-cyclopentyl-N-[5-[3-[[(1S,3R)-3-hydroxycyclohexyl]sulfamoyl]-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121465490
N-cycloheptyl-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methylbenzenesulfonamide
CID 121465472
2-cyclopentyl-N-[5-[3-[(4,6-dimethyl-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 89493981
N-[5-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 78108205

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate?
The IUPAC name of cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate (CID 24866372) is cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate.
What is the SMILES notation for cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate?
The canonical SMILES for cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate is Cc1nc(NC(=O)CC[C@@H](NC2CCCCC2)C(=O)OC2CCCC2)sc1-c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate?
The InChIKey is IJZJPFRNGKHCCS-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36ClN3O5S2/c1-17-25(18-12-13-21(28)23(16-18)38(2,34)35)37-27(29-17)31-24(32)15-14-22(30-19-8-4-3-5-9-19)26(33)36-20-10-6-7-11-20/h12-13,16,19-20,22,30H,3-11,14-15H2,1-2H3,(H,29,31,32)/t22-/m1/s1.
What are the key properties of cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate?
cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate has a molecular weight of 582.19 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2R)-5-[[5-(4-chloro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-(cyclohexylamino)-5-oxopentanoate is sourced from PubChem (CID 24866372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).