(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid

C25H22Cl4N4O4S — CID 58994817

IUPAC(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
SMILESO=C(Nc1sc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl4N4O4S/c26-14-8-6-13(7-9-14)22-31-20(21(34)30-18(24(35)36)12-4-2-1-3-5-12)23(38-22)33-25(37)32-19-16(28)10-15(27)11-17(19)29/h6-12,18H,1-5H2,(H,30,34)(H,35,36)(H2,32,33,37)/t18-/m0/s1
InChIKeyCJIVXODCJQGCAK-SFHVURJKSA-N
MW616.35 g/mol
LogP7.83
Rot. Bonds7

About (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 58994817) has the molecular formula C25H22Cl4N4O4S and a molecular weight of 616.35 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
PubChem CID58994817
Molecular FormulaC25H22Cl4N4O4S
Molecular Weight616.35 g/mol
Exact Mass614.01
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
SMILESO=C(Nc1sc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl4N4O4S/c26-14-8-6-13(7-9-14)22-31-20(21(34)30-18(24(35)36)12-4-2-1-3-5-12)23(38-22)33-25(37)32-19-16(28)10-15(27)11-17(19)29/h6-12,18H,1-5H2,(H,30,34)(H,35,36)(H2,32,33,37)/t18-/m0/s1
InChIKeyCJIVXODCJQGCAK-SFHVURJKSA-N
XLogP7.83
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.35
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-amino-2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid
CID 69349381
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
2-cyclohexyl-2-[(3,5-dichlorobenzoyl)amino]acetic acid
CID 61014510
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
2-[(3-amino-4-chlorobenzoyl)amino]-2-cyclohexylacetic acid
CID 61159785
2-[(3-aminopyridine-2-carbonyl)amino]-2-cyclohexylacetic acid
CID 104741907
methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate
CID 154433932
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid (CID 58994817) is (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid is O=C(Nc1sc(-c2ccc(Cl)cc2)nc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid?
The InChIKey is CJIVXODCJQGCAK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22Cl4N4O4S/c26-14-8-6-13(7-9-14)22-31-20(21(34)30-18(24(35)36)12-4-2-1-3-5-12)23(38-22)33-25(37)32-19-16(28)10-15(27)11-17(19)29/h6-12,18H,1-5H2,(H,30,34)(H,35,36)(H2,32,33,37)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 616.35 g/mol, XLogP of 7.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)-5-[(2,4,6-trichlorophenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 58994817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).