methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate

C28H34FN3O4 — CID 91181051

IUPACmethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
SMILESC=CCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)OC)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H34FN3O4/c1-5-9-19-14-17(2)24(18(3)15-19)32-28(35)30-23-16-21(29)12-13-22(23)26(33)31-25(27(34)36-4)20-10-7-6-8-11-20/h5,12-16,20,25H,1,6-11H2,2-4H3,(H,31,33)(H2,30,32,35)/t25-/m0/s1
InChIKeyCYHRNYVAVRHIQW-VWLOTQADSA-N
MW495.60 g/mol
LogP5.67
Rot. Bonds8

About methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate (PubChem CID 91181051) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
PubChem CID91181051
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
SMILESC=CCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)OC)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H34FN3O4/c1-5-9-19-14-17(2)24(18(3)15-19)32-28(35)30-23-16-21(29)12-13-22(23)26(33)31-25(27(34)36-4)20-10-7-6-8-11-20/h5,12-16,20,25H,1,6-11H2,2-4H3,(H,31,33)(H2,30,32,35)/t25-/m0/s1
InChIKeyCYHRNYVAVRHIQW-VWLOTQADSA-N
XLogP5.67
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate (CID 91181051) is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate is C=CCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)OC)C2CCCCC2)c(C)c1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate?
The InChIKey is CYHRNYVAVRHIQW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-5-9-19-14-17(2)24(18(3)15-19)32-28(35)30-23-16-21(29)12-13-22(23)26(33)31-25(27(34)36-4)20-10-7-6-8-11-20/h5,12-16,20,25H,1,6-11H2,2-4H3,(H,31,33)(H2,30,32,35)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate has a molecular weight of 495.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate is sourced from PubChem (CID 91181051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).