methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate

C30H36N4O5S — CID 154433932

IUPACmethyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(-c2ccc(OC)cc2)nc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1
InChIInChI=1S/C30H36N4O5S/c1-17-15-18(2)23(19(3)16-17)32-30(37)34-26-25(40-28(33-26)21-11-13-22(38-4)14-12-21)27(35)31-24(29(36)39-5)20-9-7-6-8-10-20/h11-16,20,24H,6-10H2,1-5H3,(H,31,35)(H2,32,34,37)/t24-/m0/s1
InChIKeyIBHVTMFEEKSTFO-DEOSSOPVSA-N
MW564.71 g/mol
LogP6.24
Rot. Bonds8

About methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate (PubChem CID 154433932) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate
PubChem CID154433932
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(-c2ccc(OC)cc2)nc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1
InChIInChI=1S/C30H36N4O5S/c1-17-15-18(2)23(19(3)16-17)32-30(37)34-26-25(40-28(33-26)21-11-13-22(38-4)14-12-21)27(35)31-24(29(36)39-5)20-9-7-6-8-10-20/h11-16,20,24H,6-10H2,1-5H3,(H,31,35)(H2,32,34,37)/t24-/m0/s1
InChIKeyIBHVTMFEEKSTFO-DEOSSOPVSA-N
XLogP6.24
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
(2S)-2-[[5-amino-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 69349381
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
CID 57462396
methyl (2S)-2-cyclohexyl-2-[[3-[[5-(2,4,6-trimethylphenyl)furan-2-carbonyl]amino]naphthalene-2-carbonyl]amino]acetate
CID 91174241
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
CID 91354245
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate (CID 154433932) is methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1sc(-c2ccc(OC)cc2)nc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate?
The InChIKey is IBHVTMFEEKSTFO-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-17-15-18(2)23(19(3)16-17)32-30(37)34-26-25(40-28(33-26)21-11-13-22(38-4)14-12-21)27(35)31-24(29(36)39-5)20-9-7-6-8-10-20/h11-16,20,24H,6-10H2,1-5H3,(H,31,35)(H2,32,34,37)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate has a molecular weight of 564.71 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 154433932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).