(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide

C18H17Cl2N5O3 — CID 118711051

IUPAC(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C18H17Cl2N5O3/c1-10(26)17(18(28)23-9-14-2-3-22-15(8-21)24-14)25-16(27)6-11-4-12(19)7-13(20)5-11/h2-5,7,10,17,26H,6,9H2,1H3,(H,23,28)(H,25,27)/t10-,17+/m1/s1
InChIKeyHJVHLHRZTIEKNT-QGHHPUGFSA-N
MW422.27 g/mol
LogP1.38
Rot. Bonds7

About (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide

(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide (PubChem CID 118711051) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide
PubChem CID118711051
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C18H17Cl2N5O3/c1-10(26)17(18(28)23-9-14-2-3-22-15(8-21)24-14)25-16(27)6-11-4-12(19)7-13(20)5-11/h2-5,7,10,17,26H,6,9H2,1H3,(H,23,28)(H,25,27)/t10-,17+/m1/s1
InChIKeyHJVHLHRZTIEKNT-QGHHPUGFSA-N
XLogP1.38
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1R)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-2-(pyrimidin-2-ylamino)propanamide
CID 89711418
(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide
CID 118711048
(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
CID 118711049
(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide
CID 118711050
[(1R)-1-(3,5-dichlorophenyl)-2-[[(2S,3S)-1-[(2-methanimidoylpyrimidin-4-yl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-dimethylazanium
CID 117072120
2-(6-((2-(3-chlorophenyl)-6-cyclopropylpyrimidin-4-yl)amino)pyridin-3-yl)-N-(2-hydroxyethyl)acetamide
CID 90112832
2-(3-Chlorophenyl)-N-[4-(hydroxymethyl)-1-(pyrimidin-2-YL)pyrrolidin-3-YL]acetamide
CID 110202526
(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)-N-[3-(pyrimidin-2-ylamino)propyl]acetamide
CID 96997811
2-[(2-amino-3-hydroxybutanoyl)amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71047788
2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71050954
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-2-(pyrimidin-2-ylamino)propanamide
CID 89700025
N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-3-hydroxy-2-(pyrimidin-2-ylamino)propanamide
CID 89700028

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide (CID 118711051) is (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide is C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1.
What is the InChIKey of (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide?
The InChIKey is HJVHLHRZTIEKNT-QGHHPUGFSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-10(26)17(18(28)23-9-14-2-3-22-15(8-21)24-14)25-16(27)6-11-4-12(19)7-13(20)5-11/h2-5,7,10,17,26H,6,9H2,1H3,(H,23,28)(H,25,27)/t10-,17+/m1/s1.
What are the key properties of (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide?
(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide has a molecular weight of 422.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 118711051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).