methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate

C30H34N4O4 — CID 91559667

IUPACmethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2cccnc2)cc1NC(=O)Nc1c(C)cccc1C)C1CCCCC1
InChIInChI=1S/C30H34N4O4/c1-19-9-7-10-20(2)26(19)34-30(37)32-25-17-22(23-13-8-16-31-18-23)14-15-24(25)28(35)33-27(29(36)38-3)21-11-5-4-6-12-21/h7-10,13-18,21,27H,4-6,11-12H2,1-3H3,(H,33,35)(H2,32,34,37)/t27-/m0/s1
InChIKeyNROQPRHPPPFNAK-MHZLTWQESA-N
MW514.63 g/mol
LogP5.86
Rot. Bonds7

About methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate (PubChem CID 91559667) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
PubChem CID91559667
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2cccnc2)cc1NC(=O)Nc1c(C)cccc1C)C1CCCCC1
InChIInChI=1S/C30H34N4O4/c1-19-9-7-10-20(2)26(19)34-30(37)32-25-17-22(23-13-8-16-31-18-23)14-15-24(25)28(35)33-27(29(36)38-3)21-11-5-4-6-12-21/h7-10,13-18,21,27H,4-6,11-12H2,1-3H3,(H,33,35)(H2,32,34,37)/t27-/m0/s1
InChIKeyNROQPRHPPPFNAK-MHZLTWQESA-N
XLogP5.86
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate 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

lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
CID 159184932
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
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-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
CID 91181051
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate (CID 91559667) is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(-c2cccnc2)cc1NC(=O)Nc1c(C)cccc1C)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate?
The InChIKey is NROQPRHPPPFNAK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-9-7-10-20(2)26(19)34-30(37)32-25-17-22(23-13-8-16-31-18-23)14-15-24(25)28(35)33-27(29(36)38-3)21-11-5-4-6-12-21/h7-10,13-18,21,27H,4-6,11-12H2,1-3H3,(H,33,35)(H2,32,34,37)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate has a molecular weight of 514.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate is sourced from PubChem (CID 91559667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).