4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

C30H43ClN2O6 — CID 174072705

IUPAC4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Cl)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1CCC[C@@H](C)C1C(=O)NCC1(C)CCC1
InChIInChI=1S/C30H43ClN2O6/c1-18-7-5-8-22(25(18)27(35)32-17-29(2)11-6-12-29)33-26(34)20-15-24(21(31)16-23(20)38-4)39-19-9-13-30(3,14-10-19)28(36)37/h15-16,18-19,22,25H,5-14,17H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t18-,19?,22-,25?,30?/m1/s1
InChIKeyFFGANBBGKITSTM-JPHRQVRFSA-N
MW563.14 g/mol
LogP5.60
Rot. Bonds9

About 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid

4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 174072705) has the molecular formula C30H43ClN2O6 and a molecular weight of 563.14 g/mol. Its IUPAC name is 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID174072705
Molecular FormulaC30H43ClN2O6
Molecular Weight563.14 g/mol
Exact Mass562.28
IUPAC Name4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Cl)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1CCC[C@@H](C)C1C(=O)NCC1(C)CCC1
InChIInChI=1S/C30H43ClN2O6/c1-18-7-5-8-22(25(18)27(35)32-17-29(2)11-6-12-29)33-26(34)20-15-24(21(31)16-23(20)38-4)39-19-9-13-30(3,14-10-19)28(36)37/h15-16,18-19,22,25H,5-14,17H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t18-,19?,22-,25?,30?/m1/s1
InChIKeyFFGANBBGKITSTM-JPHRQVRFSA-N
XLogP5.60
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.14
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
4-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398131
4-[2-cyano-5-[[(2R,5S)-2,5-dimethyl-4-[(1-methylcyclobutyl)methylcarbamoyl]-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 174072797
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclopropyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398210
4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 167398508
3-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclobutane-1-carboxylic acid
CID 167398709
4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 167398367
4-[2-chloro-5-[[15-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-14-bicyclo[11.2.2]heptadecanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 170310854
4-[2-cyano-5-[[3-[(1-hydroxycycloheptyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398291

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid (CID 174072705) is 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is COc1cc(Cl)c(OC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1CCC[C@@H](C)C1C(=O)NCC1(C)CCC1.
What is the InChIKey of 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is FFGANBBGKITSTM-JPHRQVRFSA-N. The full InChI is InChI=1S/C30H43ClN2O6/c1-18-7-5-8-22(25(18)27(35)32-17-29(2)11-6-12-29)33-26(34)20-15-24(21(31)16-23(20)38-4)39-19-9-13-30(3,14-10-19)28(36)37/h15-16,18-19,22,25H,5-14,17H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t18-,19?,22-,25?,30?/m1/s1.
What are the key properties of 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid?
4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 563.14 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174072705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).