(2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid

C28H36FN3O4 — CID 25218534

IUPAC(2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid
SMILESCCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H36FN3O4/c1-4-5-9-19-14-17(2)24(18(3)15-19)32-28(36)30-23-16-21(29)12-13-22(23)26(33)31-25(27(34)35)20-10-7-6-8-11-20/h12-16,20,25H,4-11H2,1-3H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1
InChIKeyRQXYHVJAIRBCJV-VWLOTQADSA-N
MW497.61 g/mol
LogP6.19
Rot. Bonds9

About (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid (PubChem CID 25218534) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid
PubChem CID25218534
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name(2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid
SMILESCCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C28H36FN3O4/c1-4-5-9-19-14-17(2)24(18(3)15-19)32-28(36)30-23-16-21(29)12-13-22(23)26(33)31-25(27(34)35)20-10-7-6-8-11-20/h12-16,20,25H,4-11H2,1-3H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1
InChIKeyRQXYHVJAIRBCJV-VWLOTQADSA-N
XLogP6.19
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid (CID 25218534) is (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid is CCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid?
The InChIKey is RQXYHVJAIRBCJV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-4-5-9-19-14-17(2)24(18(3)15-19)32-28(36)30-23-16-21(29)12-13-22(23)26(33)31-25(27(34)35)20-10-7-6-8-11-20/h12-16,20,25H,4-11H2,1-3H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid has a molecular weight of 497.61 g/mol, XLogP of 6.19, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-butyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 25218534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).