[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate

C24H26Cl2N2O5 — CID 51556459

IUPAC[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N2O5/c1-15(19-9-8-18(25)14-20(19)26)28-24(32)16(2)33-23(31)12-13-27-22(30)11-10-21(29)17-6-4-3-5-7-17/h3-9,14-16H,10-13H2,1-2H3,(H,27,30)(H,28,32)/t15-,16+/m0/s1
InChIKeySIKOOCYWNFJIPZ-JKSUJKDBSA-N
MW493.39 g/mol
LogP4.27
Rot. Bonds11

About [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate (PubChem CID 51556459) has the molecular formula C24H26Cl2N2O5 and a molecular weight of 493.39 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
PubChem CID51556459
Molecular FormulaC24H26Cl2N2O5
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Name[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
SMILESC[C@H](NC(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N2O5/c1-15(19-9-8-18(25)14-20(19)26)28-24(32)16(2)33-23(31)12-13-27-22(30)11-10-21(29)17-6-4-3-5-7-17/h3-9,14-16H,10-13H2,1-2H3,(H,27,30)(H,28,32)/t15-,16+/m0/s1
InChIKeySIKOOCYWNFJIPZ-JKSUJKDBSA-N
XLogP4.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874941
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40855482
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750418
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 47012016
N-[1-(2,4-dichlorophenyl)ethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 51311614
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8672064
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55562262
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822194
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590476

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The IUPAC name of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate (CID 51556459) is [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate.
What is the SMILES notation for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The canonical SMILES for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate is C[C@H](NC(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
The InChIKey is SIKOOCYWNFJIPZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5/c1-15(19-9-8-18(25)14-20(19)26)28-24(32)16(2)33-23(31)12-13-27-22(30)11-10-21(29)17-6-4-3-5-7-17/h3-9,14-16H,10-13H2,1-2H3,(H,27,30)(H,28,32)/t15-,16+/m0/s1.
What are the key properties of [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate?
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate has a molecular weight of 493.39 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-[(4-oxo-4-phenylbutanoyl)amino]propanoate is sourced from PubChem (CID 51556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).