(2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide

C43H49NO2 — CID 159047289

IUPAC(2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
SMILESCCCC(=O)c1ccc(C[C@@H](C(=O)Nc2ccc(-c3ccc(C)cc3C)cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C43H49NO2/c1-7-8-41(45)36-12-10-31(11-13-36)28-40(35-16-14-32(15-17-35)33-18-22-37(23-19-33)43(4,5)6)42(46)44-38-24-20-34(21-25-38)39-26-9-29(2)27-30(39)3/h9-18,20-21,24-27,37,40H,7-8,19,22-23,28H2,1-6H3,(H,44,46)/t37-,40+/m0/s1
InChIKeyJHMFTMDNZPECHO-OMBCEYFDSA-N
MW611.87 g/mol
LogP11.15
Rot. Bonds10

About (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide

(2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide (PubChem CID 159047289) has the molecular formula C43H49NO2 and a molecular weight of 611.87 g/mol. Its IUPAC name is (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
PubChem CID159047289
Molecular FormulaC43H49NO2
Molecular Weight611.87 g/mol
Exact Mass611.38
IUPAC Name(2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
SMILESCCCC(=O)c1ccc(C[C@@H](C(=O)Nc2ccc(-c3ccc(C)cc3C)cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C43H49NO2/c1-7-8-41(45)36-12-10-31(11-13-36)28-40(35-16-14-32(15-17-35)33-18-22-37(23-19-33)43(4,5)6)42(46)44-38-24-20-34(21-25-38)39-26-9-29(2)27-30(39)3/h9-18,20-21,24-27,37,40H,7-8,19,22-23,28H2,1-6H3,(H,44,46)/t37-,40+/m0/s1
InChIKeyJHMFTMDNZPECHO-OMBCEYFDSA-N
XLogP11.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide?
The IUPAC name of (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide (CID 159047289) is (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide?
The canonical SMILES for (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide is CCCC(=O)c1ccc(C[C@@H](C(=O)Nc2ccc(-c3ccc(C)cc3C)cc2)c2ccc(C3=CC[C@H](C(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide?
The InChIKey is JHMFTMDNZPECHO-OMBCEYFDSA-N. The full InChI is InChI=1S/C43H49NO2/c1-7-8-41(45)36-12-10-31(11-13-36)28-40(35-16-14-32(15-17-35)33-18-22-37(23-19-33)43(4,5)6)42(46)44-38-24-20-34(21-25-38)39-26-9-29(2)27-30(39)3/h9-18,20-21,24-27,37,40H,7-8,19,22-23,28H2,1-6H3,(H,44,46)/t37-,40+/m0/s1.
What are the key properties of (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide?
(2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide has a molecular weight of 611.87 g/mol, XLogP of 11.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-butanoylphenyl)-2-[4-[(4R)-4-tert-butylcyclohexen-1-yl]phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide is sourced from PubChem (CID 159047289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).