methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate

C25H29BrFN3O4 — CID 91354245

IUPACmethyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(Br)cc1C)C1CCCCC1
InChIInChI=1S/C25H29BrFN3O4/c1-14-11-17(26)12-15(2)21(14)30-25(33)28-20-13-18(27)9-10-19(20)23(31)29-22(24(32)34-3)16-7-5-4-6-8-16/h9-13,16,22H,4-8H2,1-3H3,(H,29,31)(H2,28,30,33)/t22-/m0/s1
InChIKeySEFXQENIVKLALL-QFIPXVFZSA-N
MW534.43 g/mol
LogP5.70
Rot. Bonds6

About methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate

methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate (PubChem CID 91354245) has the molecular formula C25H29BrFN3O4 and a molecular weight of 534.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
PubChem CID91354245
Molecular FormulaC25H29BrFN3O4
Molecular Weight534.43 g/mol
Exact Mass533.13
IUPAC Namemethyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(Br)cc1C)C1CCCCC1
InChIInChI=1S/C25H29BrFN3O4/c1-14-11-17(26)12-15(2)21(14)30-25(33)28-20-13-18(27)9-10-19(20)23(31)29-22(24(32)34-3)16-7-5-4-6-8-16/h9-13,16,22H,4-8H2,1-3H3,(H,29,31)(H2,28,30,33)/t22-/m0/s1
InChIKeySEFXQENIVKLALL-QFIPXVFZSA-N
XLogP5.70
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate with MolForge

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Related Compounds

methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
CID 91181051
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
2-cyclohexyl-2-[[2-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162707
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate?
The IUPAC name of methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate (CID 91354245) is methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate is COC(=O)[C@@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(Br)cc1C)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate?
The InChIKey is SEFXQENIVKLALL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29BrFN3O4/c1-14-11-17(26)12-15(2)21(14)30-25(33)28-20-13-18(27)9-10-19(20)23(31)29-22(24(32)34-3)16-7-5-4-6-8-16/h9-13,16,22H,4-8H2,1-3H3,(H,29,31)(H2,28,30,33)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate?
methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate has a molecular weight of 534.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate is sourced from PubChem (CID 91354245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).