(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid

C24H27Cl2N3O4 — CID 143228991

IUPAC(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
SMILESCc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@H](C(=O)O)C2CCCCC2)cc1Cl
InChIInChI=1S/C24H27Cl2N3O4/c1-13-7-6-10-17(25)20(13)29-24(33)27-19-11-14(2)18(26)12-16(19)22(30)28-21(23(31)32)15-8-4-3-5-9-15/h6-7,10-12,15,21H,3-5,8-9H2,1-2H3,(H,28,30)(H,31,32)(H2,27,29,33)/t21-/m0/s1
InChIKeyGKBWWAJLGMBUGP-NRFANRHFSA-N
MW492.40 g/mol
LogP6.02
Rot. Bonds6

About (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid (PubChem CID 143228991) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
PubChem CID143228991
Molecular FormulaC24H27Cl2N3O4
Molecular Weight492.40 g/mol
Exact Mass491.14
IUPAC Name(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
SMILESCc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@H](C(=O)O)C2CCCCC2)cc1Cl
InChIInChI=1S/C24H27Cl2N3O4/c1-13-7-6-10-17(25)20(13)29-24(33)27-19-11-14(2)18(26)12-16(19)22(30)28-21(23(31)32)15-8-4-3-5-9-15/h6-7,10-12,15,21H,3-5,8-9H2,1-2H3,(H,28,30)(H,31,32)(H2,27,29,33)/t21-/m0/s1
InChIKeyGKBWWAJLGMBUGP-NRFANRHFSA-N
XLogP6.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
(2S)-2-[[3-[(2-chlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid
CID 44560952
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
CID 159184932
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
2-cyclohexyl-2-[[3-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162686
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid (CID 143228991) is (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid is Cc1cc(NC(=O)Nc2c(C)cccc2Cl)c(C(=O)N[C@H](C(=O)O)C2CCCCC2)cc1Cl.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid?
The InChIKey is GKBWWAJLGMBUGP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-13-7-6-10-17(25)20(13)29-24(33)27-19-11-14(2)18(26)12-16(19)22(30)28-21(23(31)32)15-8-4-3-5-9-15/h6-7,10-12,15,21H,3-5,8-9H2,1-2H3,(H,28,30)(H,31,32)(H2,27,29,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid has a molecular weight of 492.40 g/mol, XLogP of 6.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 143228991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).