4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid

C34H47FN2O5 — CID 176870614

IUPAC4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(CC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1C2CCC([C@@H]2C2CC2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C34H47FN2O5/c1-33(11-4-12-33)18-36-31(39)28-22-7-8-23(27(22)20-5-6-20)29(28)37-30(38)24-16-21(25(35)17-26(24)42-3)15-19-9-13-34(2,14-10-19)32(40)41/h16-17,19-20,22-23,27-29H,4-15,18H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t19?,22?,23?,27-,28-,29+,34?/m0/s1
InChIKeyPCIKJQCPLJFRPM-ZQVFOONGSA-N
MW582.76 g/mol
LogP5.74
Rot. Bonds10

About 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid

4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 176870614) has the molecular formula C34H47FN2O5 and a molecular weight of 582.76 g/mol. Its IUPAC name is 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID176870614
Molecular FormulaC34H47FN2O5
Molecular Weight582.76 g/mol
Exact Mass582.35
IUPAC Name4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(CC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1C2CCC([C@@H]2C2CC2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C34H47FN2O5/c1-33(11-4-12-33)18-36-31(39)28-22-7-8-23(27(22)20-5-6-20)29(28)37-30(38)24-16-21(25(35)17-26(24)42-3)15-19-9-13-34(2,14-10-19)32(40)41/h16-17,19-20,22-23,27-29H,4-15,18H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t19?,22?,23?,27-,28-,29+,34?/m0/s1
InChIKeyPCIKJQCPLJFRPM-ZQVFOONGSA-N
XLogP5.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 170365866
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398509
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-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
3-[(4-cyano-5-hydroxy-2-methoxybenzoyl)amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110480
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776
naphthalen-1-ylmethyl 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methylidene]-1-methylcyclohexane-1-carboxylate
CID 163395117

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 176870614) is 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(CC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1C2CCC([C@@H]2C2CC2)[C@@H]1C(=O)NCC1(C)CCC1.
What is the InChIKey of 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PCIKJQCPLJFRPM-ZQVFOONGSA-N. The full InChI is InChI=1S/C34H47FN2O5/c1-33(11-4-12-33)18-36-31(39)28-22-7-8-23(27(22)20-5-6-20)29(28)37-30(38)24-16-21(25(35)17-26(24)42-3)15-19-9-13-34(2,14-10-19)32(40)41/h16-17,19-20,22-23,27-29H,4-15,18H2,1-3H3,(H,36,39)(H,37,38)(H,40,41)/t19?,22?,23?,27-,28-,29+,34?/m0/s1.
What are the key properties of 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 582.76 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2R,3S,7S)-7-cyclopropyl-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenyl]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 176870614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).