(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

C28H34N4O4 — CID 140657928

IUPAC(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCCOC1(c2ccccc2C)CN(C(=O)[C@H](Cc2ccc(OC)cc2)C(Cc2cnc[nH]2)C(N)=O)C1
InChIInChI=1S/C28H34N4O4/c1-4-36-28(25-8-6-5-7-19(25)2)16-32(17-28)27(34)24(13-20-9-11-22(35-3)12-10-20)23(26(29)33)14-21-15-30-18-31-21/h5-12,15,18,23-24H,4,13-14,16-17H2,1-3H3,(H2,29,33)(H,30,31)/t23?,24-/m1/s1
InChIKeyGSIBHQWWOQWMNP-XMMISQBUSA-N
MW490.60 g/mol
LogP3.00
Rot. Bonds11

About (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 140657928) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
PubChem CID140657928
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCCOC1(c2ccccc2C)CN(C(=O)[C@H](Cc2ccc(OC)cc2)C(Cc2cnc[nH]2)C(N)=O)C1
InChIInChI=1S/C28H34N4O4/c1-4-36-28(25-8-6-5-7-19(25)2)16-32(17-28)27(34)24(13-20-9-11-22(35-3)12-10-20)23(26(29)33)14-21-15-30-18-31-21/h5-12,15,18,23-24H,4,13-14,16-17H2,1-3H3,(H2,29,33)(H,30,31)/t23?,24-/m1/s1
InChIKeyGSIBHQWWOQWMNP-XMMISQBUSA-N
XLogP3.00
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[3-(cyclopropylmethoxy)-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657897
(3R)-4-[3-(2-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657916
2-hydroxy-3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-propoxyazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 66988138
(3R)-4-[3-(5-fluoropentyl)-3-phenylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657930
(3R)-4-[3-(4-chlorophenyl)-3-pentylazetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657909
(3R)-4-[3-butoxy-3-(4-fluorophenyl)azetidin-1-yl]-3-[(4-fluorophenyl)methyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanamide
CID 140657906
(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
CID 140657947
N-[(2R)-1-(3-butoxy-3-phenylazetidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;N-[(2R)-1-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 87344956
3-(1H-imidazol-5-yl)-N-[(2R)-3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentylazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 46195442
N-[1-[3-(cyclopropylmethyl)-3-phenylazetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide;2-hydroxy-3-(1H-imidazol-5-yl)-N-[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-propoxyazetidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 135285074
[3-(4-methoxyphenyl)-1-[3-(2-methylphenyl)-3-pentoxyazetidin-1-yl]-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 90838783
N-[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 90729491

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 140657928) is (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is CCOC1(c2ccccc2C)CN(C(=O)[C@H](Cc2ccc(OC)cc2)C(Cc2cnc[nH]2)C(N)=O)C1.
What is the InChIKey of (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is GSIBHQWWOQWMNP-XMMISQBUSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-36-28(25-8-6-5-7-19(25)2)16-32(17-28)27(34)24(13-20-9-11-22(35-3)12-10-20)23(26(29)33)14-21-15-30-18-31-21/h5-12,15,18,23-24H,4,13-14,16-17H2,1-3H3,(H2,29,33)(H,30,31)/t23?,24-/m1/s1.
What are the key properties of (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
(3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 490.60 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-ethoxy-3-(2-methylphenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 140657928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).