(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide

C20H21Cl2N5O3 — CID 118711049

IUPAC(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C20H21Cl2N5O3/c1-3-11(2)17(19(29)25-10-15-4-5-24-16(9-23)26-15)27-20(30)18(28)12-6-13(21)8-14(22)7-12/h4-8,11,17-18,28H,3,10H2,1-2H3,(H,25,29)(H,27,30)/t11-,17-,18-/m0/s1
InChIKeyQNXJRXZVVAKZOO-NBHSMZAVSA-N
MW450.33 g/mol
LogP2.54
Rot. Bonds8

About (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide

(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide (PubChem CID 118711049) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
PubChem CID118711049
Molecular FormulaC20H21Cl2N5O3
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Name(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
InChIInChI=1S/C20H21Cl2N5O3/c1-3-11(2)17(19(29)25-10-15-4-5-24-16(9-23)26-15)27-20(30)18(28)12-6-13(21)8-14(22)7-12/h4-8,11,17-18,28H,3,10H2,1-2H3,(H,25,29)(H,27,30)/t11-,17-,18-/m0/s1
InChIKeyQNXJRXZVVAKZOO-NBHSMZAVSA-N
XLogP2.54
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-3-methylpentanamide
CID 118711048
(2S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-methoxypropanamide
CID 118711050
(2S,3R)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-hydroxybutanamide
CID 118711051
[(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
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 125175771
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoropyrimidin-4-yl)benzamide
CID 69708654
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 69709309
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-5-hydroxy-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 160832544
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-3,4-dihydropyridin-2-one
CID 164141151
N-[[3,5-dichloro-4-(2,6-dioxopiperidin-3-yl)phenyl]methyl]-2-[4-(hydroxymethyl)pyrimidin-2-yl]-2-methylpropanamide
CID 176157591
(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide
CID 117072121
(2S,3S)-2-[[(2S)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide
CID 137349157

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide (CID 118711049) is (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1.
What is the InChIKey of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
The InChIKey is QNXJRXZVVAKZOO-NBHSMZAVSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3/c1-3-11(2)17(19(29)25-10-15-4-5-24-16(9-23)26-15)27-20(30)18(28)12-6-13(21)8-14(22)7-12/h4-8,11,17-18,28H,3,10H2,1-2H3,(H,25,29)(H,27,30)/t11-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide has a molecular weight of 450.33 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 118711049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).