(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

C27H28N2O4 — CID 92688621

IUPAC(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCOc1ccc(OC)c(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C27H28N2O4/c1-32-22-12-13-25(33-2)20(17-22)14-15-28-26(30)24(16-19-8-4-3-5-9-19)29-18-21-10-6-7-11-23(21)27(29)31/h3-13,17,24H,14-16,18H2,1-2H3,(H,28,30)/t24-/m0/s1
InChIKeyUGPJEAKDNHKDEZ-DEOSSOPVSA-N
MW444.53 g/mol
LogP3.63
Rot. Bonds9

About (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide

(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (PubChem CID 92688621) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
PubChem CID92688621
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
SMILESCOc1ccc(OC)c(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C27H28N2O4/c1-32-22-12-13-25(33-2)20(17-22)14-15-28-26(30)24(16-19-8-4-3-5-9-19)29-18-21-10-6-7-11-23(21)27(29)31/h3-13,17,24H,14-16,18H2,1-2H3,(H,28,30)/t24-/m0/s1
InChIKeyUGPJEAKDNHKDEZ-DEOSSOPVSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 22742653
(2R)-3-benzylsulfanyl-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 20862803
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688600
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 92691059
(2R)-N-[(3-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688907
N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide (CID 92688621) is (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is COc1ccc(OC)c(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)c1.
What is the InChIKey of (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
The InChIKey is UGPJEAKDNHKDEZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-22-12-13-25(33-2)20(17-22)14-15-28-26(30)24(16-19-8-4-3-5-9-19)29-18-21-10-6-7-11-23(21)27(29)31/h3-13,17,24H,14-16,18H2,1-2H3,(H,28,30)/t24-/m0/s1.
What are the key properties of (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide?
(2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide has a molecular weight of 444.53 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 92688621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).