(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid

C29H35ClN2O4 — CID 147589038

IUPAC(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
SMILESCC(C)Oc1ccc(C(=O)C[C@H](CC(=O)O)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C29H35ClN2O4/c1-18(2)36-26-12-11-22(16-23(26)30)25(33)14-20(15-27(34)35)13-19-7-9-21(10-8-19)24-17-32(6)28(31-24)29(3,4)5/h7-12,16-18,20H,13-15H2,1-6H3,(H,34,35)/t20-/m1/s1
InChIKeyFXXNIWVRYFWSIX-HXUWFJFHSA-N
MW511.06 g/mol
LogP6.73
Rot. Bonds10

About (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid

(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid (PubChem CID 147589038) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
PubChem CID147589038
Molecular FormulaC29H35ClN2O4
Molecular Weight511.06 g/mol
Exact Mass510.23
IUPAC Name(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
SMILESCC(C)Oc1ccc(C(=O)C[C@H](CC(=O)O)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C29H35ClN2O4/c1-18(2)36-26-12-11-22(16-23(26)30)25(33)14-20(15-27(34)35)13-19-7-9-21(10-8-19)24-17-32(6)28(31-24)29(3,4)5/h7-12,16-18,20H,13-15H2,1-6H3,(H,34,35)/t20-/m1/s1
InChIKeyFXXNIWVRYFWSIX-HXUWFJFHSA-N
XLogP6.73
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.06
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 69326972
[3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate
CID 158812542
(3S)-3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxypentan-1-one;(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-1-methylimidazol-4-yl]phenyl]methyl]pentan-1-one;O-methylhydroxylamine;hydrochloride
CID 172949873
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1,4-dihydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 16660203
(3S)-1-(3-chloro-4-propan-2-yloxyphenyl)-5-hydroxy-3-[[4-[8-(1-hydroxy-2-methylpropyl)imidazo[1,2-a]pyridin-2-yl]phenyl]methyl]pentan-1-one
CID 159212395
[(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate
CID 157324286
(E,3S)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)pent-4-en-1-ol
CID 16719242
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
2-amino-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde;2-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl-[(2-hydroxyphenyl)methyl]amino]-1-(3-chloro-4-propan-2-yloxyphenyl)ethanone;2-hydroxybenzaldehyde
CID 160984344
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The IUPAC name of (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid (CID 147589038) is (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid is CC(C)Oc1ccc(C(=O)C[C@H](CC(=O)O)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl.
What is the InChIKey of (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
The InChIKey is FXXNIWVRYFWSIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-18(2)36-26-12-11-22(16-23(26)30)25(33)14-20(15-27(34)35)13-19-7-9-21(10-8-19)24-17-32(6)28(31-24)29(3,4)5/h7-12,16-18,20H,13-15H2,1-6H3,(H,34,35)/t20-/m1/s1.
What are the key properties of (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid?
(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid has a molecular weight of 511.06 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 147589038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).