(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide

C22H28Cl2N6O2 — CID 117072121

IUPAC(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide
SMILES[H]/N=C/c1nccc(CNC(=O)[C@@H](NC(=O)[C@@H](c2cc(Cl)cc(Cl)c2)N(C)C)[C@@H](C)CC)n1
InChIInChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11+/t13-,19-,20+/m0/s1
InChIKeyXBUAFLLXSYLZPV-KFOBKQQBSA-N
MW479.41 g/mol
LogP3.23
Rot. Bonds10

About (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide

(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide (PubChem CID 117072121) has the molecular formula C22H28Cl2N6O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide
PubChem CID117072121
Molecular FormulaC22H28Cl2N6O2
Molecular Weight479.41 g/mol
Exact Mass478.17
IUPAC Name(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide
SMILES[H]/N=C/c1nccc(CNC(=O)[C@@H](NC(=O)[C@@H](c2cc(Cl)cc(Cl)c2)N(C)C)[C@@H](C)CC)n1
InChIInChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11+/t13-,19-,20+/m0/s1
InChIKeyXBUAFLLXSYLZPV-KFOBKQQBSA-N
XLogP3.23
TPSA111.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide (CID 117072121) is (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide is [H]/N=C/c1nccc(CNC(=O)[C@@H](NC(=O)[C@@H](c2cc(Cl)cc(Cl)c2)N(C)C)[C@@H](C)CC)n1.
What is the InChIKey of (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide?
The InChIKey is XBUAFLLXSYLZPV-KFOBKQQBSA-N. The full InChI is InChI=1S/C22H28Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-11,13,19-20,25H,5,12H2,1-4H3,(H,27,31)(H,29,32)/b25-11+/t13-,19-,20+/m0/s1.
What are the key properties of (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide?
(2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide has a molecular weight of 479.41 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]amino]-N-[(2-methanimidoylpyrimidin-4-yl)methyl]-3-methylpentanamide is sourced from PubChem (CID 117072121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).