methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate

C25H30FN3O4 — CID 90951483

IUPACmethyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCC1
InChIInChI=1S/C25H30FN3O4/c1-14-11-15(2)21(16(3)12-14)29-25(32)27-20-13-18(26)9-10-19(20)23(30)28-22(24(31)33-4)17-7-5-6-8-17/h9-13,17,22H,5-8H2,1-4H3,(H,28,30)(H2,27,29,32)/t22-/m0/s1
InChIKeyYSSQWFDDSFUFQN-QFIPXVFZSA-N
MW455.53 g/mol
LogP4.86
Rot. Bonds6

About methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate

methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate (PubChem CID 90951483) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
PubChem CID90951483
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Namemethyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCC1
InChIInChI=1S/C25H30FN3O4/c1-14-11-15(2)21(16(3)12-14)29-25(32)27-20-13-18(26)9-10-19(20)23(30)28-22(24(31)33-4)17-7-5-6-8-17/h9-13,17,22H,5-8H2,1-4H3,(H,28,30)(H2,27,29,32)/t22-/m0/s1
InChIKeyYSSQWFDDSFUFQN-QFIPXVFZSA-N
XLogP4.86
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
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
2-cyclohexyl-2-[[2-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162707
(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
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate
CID 154433932

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate (CID 90951483) is methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(F)cc1NC(=O)Nc1c(C)cc(C)cc1C)C1CCCC1.
What is the InChIKey of methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate?
The InChIKey is YSSQWFDDSFUFQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-14-11-15(2)21(16(3)12-14)29-25(32)27-20-13-18(26)9-10-19(20)23(30)28-22(24(31)33-4)17-7-5-6-8-17/h9-13,17,22H,5-8H2,1-4H3,(H,28,30)(H2,27,29,32)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate?
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate has a molecular weight of 455.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 90951483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).