4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C22H37N3O6S — CID 666241

IUPAC4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H37N3O6S/c1-13(2)17(19(27)23-10-14-6-8-15(9-7-14)20(28)29)24-18(26)16-11-32-12-25(16)21(30)31-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/t14?,15?,16-,17-/m0/s1
InChIKeyKWEFYHLMQCAPSI-GQGLESIBSA-N
MW471.62 g/mol
LogP2.44
Rot. Bonds7

About 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 666241) has the molecular formula C22H37N3O6S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID666241
Molecular FormulaC22H37N3O6S
Molecular Weight471.62 g/mol
Exact Mass471.24
IUPAC Name4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C22H37N3O6S/c1-13(2)17(19(27)23-10-14-6-8-15(9-7-14)20(28)29)24-18(26)16-11-32-12-25(16)21(30)31-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/t14?,15?,16-,17-/m0/s1
InChIKeyKWEFYHLMQCAPSI-GQGLESIBSA-N
XLogP2.44
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-methionine
CID 16404004
trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexanecarboxylic acid
CID 667021
4-[((S)-2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-methyl]-cyclohexanecarboxylic acid
CID 16681796
(S)-4-(methylthio)-2-((1S,4S)-4-(((S)-pyrrolidine-2-carboxamido)methyl)cyclohexanecarboxamido)butanoic acid hydrochloride
CID 24747900
N-({trans-4-[(L-prolylamino)methyl]cyclohexyl}carbonyl)-L-methionine
CID 7093992
trans-4-[(L-methionylamino)methyl]cyclohexanecarboxylic acid
CID 1784301
tert-butyl N-[3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
CID 23139578
(2S,4R)-2-[2-acetamido-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-cyclohexyl-1,3-thiazolidine-4-carboxylic acid
CID 67665330
tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-(1,3-thiazolidin-3-yl)propan-2-yl]carbamate
CID 68900973
(2R)-3-[[(2R)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70123185
(2R)-3-[[(2S)-1-(2-cyclohexylacetyl)pyrrolidin-2-yl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70123562
Boc-D-Thz-(1).Boc-DL-Lys(1)-OH
CID 71245732

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 666241) is 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KWEFYHLMQCAPSI-GQGLESIBSA-N. The full InChI is InChI=1S/C22H37N3O6S/c1-13(2)17(19(27)23-10-14-6-8-15(9-7-14)20(28)29)24-18(26)16-11-32-12-25(16)21(30)31-22(3,4)5/h13-17H,6-12H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/t14?,15?,16-,17-/m0/s1.
What are the key properties of 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 471.62 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 666241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).