N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

C28H34ClN3O4 — CID 69326972

IUPACN-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@@H](CCO)C(=O)c2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C28H34ClN3O4/c1-17(2)36-24-12-11-20(15-21(24)29)26(35)30-22(13-14-33)25(34)19-9-7-18(8-10-19)23-16-32(6)27(31-23)28(3,4)5/h7-12,15-17,22,33H,13-14H2,1-6H3,(H,30,35)/t22-/m0/s1
InChIKeyOQYPNMFFTLUFLB-QFIPXVFZSA-N
MW512.05 g/mol
LogP5.19
Rot. Bonds9

About N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 69326972) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
PubChem CID69326972
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC NameN-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N[C@@H](CCO)C(=O)c2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl
InChIInChI=1S/C28H34ClN3O4/c1-17(2)36-24-12-11-20(15-21(24)29)26(35)30-22(13-14-33)25(34)19-9-7-18(8-10-19)23-16-32(6)27(31-23)28(3,4)5/h7-12,15-17,22,33H,13-14H2,1-6H3,(H,30,35)/t22-/m0/s1
InChIKeyOQYPNMFFTLUFLB-QFIPXVFZSA-N
XLogP5.19
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1,4-dihydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 16660203
(3R)-3-[[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 147589038
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
methyl N-[1-[4-[4-[2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]carbamate
CID 68651856
3-chloro-N-[(2S)-4-hydroxy-1-[4-[1-methyl-2-[1-(sulfonylamino)ethyl]imidazol-4-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 89090892
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
(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-[(2S)-1-[4-[2-[(1R)-1-acetamido-3-amino-3-oxopropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630051
N-[(1R)-1-[4-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]-1-methylimidazol-2-yl]ethyl]furan-2-carboxamide
CID 68559102
3-chloro-N-[(2S)-1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11699157

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The IUPAC name of 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) is N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N[C@@H](CCO)C(=O)c2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1Cl.
What is the InChIKey of N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
The InChIKey is OQYPNMFFTLUFLB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-17(2)36-24-12-11-20(15-21(24)29)26(35)30-22(13-14-33)25(34)19-9-7-18(8-10-19)23-16-32(6)27(31-23)28(3,4)5/h7-12,15-17,22,33H,13-14H2,1-6H3,(H,30,35)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide?
N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 512.05 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxy-1-oxobutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 69326972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).