(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide

C21H21ClN4O4 — CID 118711631

IUPAC(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
SMILESN#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O4/c22-16-8-4-7-15(12-16)19(28)21(30)26-17(11-14-5-2-1-3-6-14)20(29)25-13-18(27)24-10-9-23/h1-8,12,17,19,28H,10-11,13H2,(H,24,27)(H,25,29)(H,26,30)/t17-,19-/m0/s1
InChIKeyWEAYHGLVOBHJAG-HKUYNNGSSA-N
MW428.88 g/mol
LogP0.86
Rot. Bonds9

About (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 118711631) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
PubChem CID118711631
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
SMILESN#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O4/c22-16-8-4-7-15(12-16)19(28)21(30)26-17(11-14-5-2-1-3-6-14)20(29)25-13-18(27)24-10-9-23/h1-8,12,17,19,28H,10-11,13H2,(H,24,27)(H,25,29)(H,26,30)/t17-,19-/m0/s1
InChIKeyWEAYHGLVOBHJAG-HKUYNNGSSA-N
XLogP0.86
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-methylpentanamide
CID 9805486
(S)-1-((R)-2-Hydroxy-2-phenyl-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393264
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(2S)-1-hydroxy-5-phenylpentan-2-yl]propanamide
CID 9910028
(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-methylpentanamide
CID 44299981
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(2S)-1-hydroxy-4-phenylbutan-2-yl]propanamide
CID 44334174
(S)-1-((S)-2-Hydroxy-2-phenyl-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393017
(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
CID 118711946
2-(1-Methyl-2-phenylacetamidoethyl)amino-1-phenylethanol
CID 22769491
(E)-but-2-enedioic acid;N-[2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-phenylacetamide
CID 22769501
N-[1-[(2-hydroxy-2-phenylethyl)amino]propan-2-yl]-2-phenylacetamide
CID 44271029
(S)-3-{(S)-2-[(R)-2-(2-Chloro-phenyl)-2-hydroxy-acetylamino]-4-methyl-pentanoylamino}-5,5-difluoro-2-oxo-pentanoic acid
CID 497447
(3S)-3-[[(2S)-2-[[(2R)-2-(4-chlorophenyl)-2-hydroxy-acetyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid
CID 497449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 118711631) is (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide is N#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is WEAYHGLVOBHJAG-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c22-16-8-4-7-15(12-16)19(28)21(30)26-17(11-14-5-2-1-3-6-14)20(29)25-13-18(27)24-10-9-23/h1-8,12,17,19,28H,10-11,13H2,(H,24,27)(H,25,29)(H,26,30)/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 428.88 g/mol, XLogP of 0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 118711631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).