1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C34H34N2O4 — CID 66578262

IUPAC1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CN(CC(C)c1ccccc1)C(=O)C1CC1
InChIInChI=1S/C34H34N2O4/c1-22(24-6-4-3-5-7-24)20-36(32(37)28-12-13-28)21-30-23(2)35-40-31(30)27-10-8-25(9-11-27)26-14-16-29(17-15-26)34(18-19-34)33(38)39/h3-11,14-17,22,28H,12-13,18-21H2,1-2H3,(H,38,39)
InChIKeyLDKLKGYIRMBTPQ-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.98
Rot. Bonds10

About 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578262) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66578262
Molecular FormulaC34H34N2O4
Molecular Weight534.66 g/mol
Exact Mass534.25
IUPAC Name1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CN(CC(C)c1ccccc1)C(=O)C1CC1
InChIInChI=1S/C34H34N2O4/c1-22(24-6-4-3-5-7-24)20-36(32(37)28-12-13-28)21-30-23(2)35-40-31(30)27-10-8-25(9-11-27)26-14-16-29(17-15-26)34(18-19-34)33(38)39/h3-11,14-17,22,28H,12-13,18-21H2,1-2H3,(H,38,39)
InChIKeyLDKLKGYIRMBTPQ-UHFFFAOYSA-N
XLogP6.98
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[3-methyl-4-(2-phenylpropoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352396
1-[4-[4-[3-methyl-4-(1-phenylethoxymethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66582078
1-[4-[4-[4-(4-hydroxy-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577383
1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577379
ethyl 1-[4-[4-[3-methyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577468
1-[4-[4-[4-[(cyclopropylmethylamino)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66578438
1-[4-[4-[3-methyl-4-(oxiran-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 141296072
1-[4-[4-[3-methyl-4-(1-phenylpropan-2-ylsulfanylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118517897
ethyl 1-[4-[4-[4-[(2S)-2-hydroxy-2-[(1R)-1-phenylethoxy]ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66578335
1-[4-[4-[3-methyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 158372225
1-[4-[4-[4-[2-hydroxy-2-(2-phenylethoxy)ethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577321
1-[4-[4-[4-[(2-hydroxy-2-phenylpropoxy)methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51352437

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578262) is 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CN(CC(C)c1ccccc1)C(=O)C1CC1.
What is the InChIKey of 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LDKLKGYIRMBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-22(24-6-4-3-5-7-24)20-36(32(37)28-12-13-28)21-30-23(2)35-40-31(30)27-10-8-25(9-11-27)26-14-16-29(17-15-26)34(18-19-34)33(38)39/h3-11,14-17,22,28H,12-13,18-21H2,1-2H3,(H,38,39).
What are the key properties of 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 534.66 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[cyclopropanecarbonyl(2-phenylpropyl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).