[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C27H27ClN2O5 — CID 42160727

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCOc1ccc(CCNC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-34-21-13-11-19(12-14-21)15-16-29-25(31)18-35-26(32)17-24(20-7-3-2-4-8-20)30-27(33)22-9-5-6-10-23(22)28/h2-14,24H,15-18H2,1H3,(H,29,31)(H,30,33)/t24-/m0/s1
InChIKeyWIXHVGQTYPGXGO-DEOSSOPVSA-N
MW494.98 g/mol
LogP4.11
Rot. Bonds11

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 42160727) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID42160727
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCOc1ccc(CCNC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIInChI=1S/C27H27ClN2O5/c1-34-21-13-11-19(12-14-21)15-16-29-25(31)18-35-26(32)17-24(20-7-3-2-4-8-20)30-27(33)22-9-5-6-10-23(22)28/h2-14,24H,15-18H2,1H3,(H,29,31)(H,30,33)/t24-/m0/s1
InChIKeyWIXHVGQTYPGXGO-DEOSSOPVSA-N
XLogP4.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752538
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55418410
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 40692952
3-amino-N-[2-(4-methoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948729
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
3-acetamido-N-[2-(4-chlorophenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 46520293
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
[2-(4-carbamoylanilino)-2-oxoethyl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2519734
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 42160727) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is COc1ccc(CCNC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is WIXHVGQTYPGXGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-34-21-13-11-19(12-14-21)15-16-29-25(31)18-35-26(32)17-24(20-7-3-2-4-8-20)30-27(33)22-9-5-6-10-23(22)28/h2-14,24H,15-18H2,1H3,(H,29,31)(H,30,33)/t24-/m0/s1.
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 494.98 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 42160727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).