methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate

C28H28Cl3N3O4 — CID 131738628

IUPACmethyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C1CCC(C)CC1
InChIInChI=1S/C28H28Cl3N3O4/c1-15-7-9-16(10-8-15)24(27(36)38-2)33-26(35)20-11-17-5-3-4-6-18(17)12-23(20)32-28(37)34-25-21(30)13-19(29)14-22(25)31/h3-6,11-16,24H,7-10H2,1-2H3,(H,33,35)(H2,32,34,37)/t15?,16?,24-/m0/s1
InChIKeyUQABDDZQZDMKPO-WLNDFMDLSA-N
MW576.91 g/mol
LogP7.54
Rot. Bonds6

About methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate

methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate (PubChem CID 131738628) has the molecular formula C28H28Cl3N3O4 and a molecular weight of 576.91 g/mol. Its IUPAC name is methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
PubChem CID131738628
Molecular FormulaC28H28Cl3N3O4
Molecular Weight576.91 g/mol
Exact Mass575.11
IUPAC Namemethyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C1CCC(C)CC1
InChIInChI=1S/C28H28Cl3N3O4/c1-15-7-9-16(10-8-15)24(27(36)38-2)33-26(35)20-11-17-5-3-4-6-18(17)12-23(20)32-28(37)34-25-21(30)13-19(29)14-22(25)31/h3-6,11-16,24H,7-10H2,1-2H3,(H,33,35)(H2,32,34,37)/t15?,16?,24-/m0/s1
InChIKeyUQABDDZQZDMKPO-WLNDFMDLSA-N
XLogP7.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carbonyl]amino]acetate
CID 131738625
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 57462315
methyl (2S)-2-[[3-[(4-butylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 90700745
(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
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
methyl (2S)-2-cyclohexyl-2-[[3-[[5-(2,4,6-trimethylphenyl)furan-2-carbonyl]amino]naphthalene-2-carbonyl]amino]acetate
CID 91174241
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
CID 57450480
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate (CID 131738628) is methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C1CCC(C)CC1.
What is the InChIKey of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
The InChIKey is UQABDDZQZDMKPO-WLNDFMDLSA-N. The full InChI is InChI=1S/C28H28Cl3N3O4/c1-15-7-9-16(10-8-15)24(27(36)38-2)33-26(35)20-11-17-5-3-4-6-18(17)12-23(20)32-28(37)34-25-21(30)13-19(29)14-22(25)31/h3-6,11-16,24H,7-10H2,1-2H3,(H,33,35)(H2,32,34,37)/t15?,16?,24-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate?
methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate has a molecular weight of 576.91 g/mol, XLogP of 7.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate is sourced from PubChem (CID 131738628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).