(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide

C18H22Cl2N4O4 — CID 118711946

IUPAC(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-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)NCC(=O)NCC#N
InChIInChI=1S/C18H22Cl2N4O4/c1-3-10(2)15(17(27)23-9-14(25)22-5-4-21)24-18(28)16(26)11-6-12(19)8-13(20)7-11/h6-8,10,15-16,26H,3,5,9H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)/t10-,15-,16-/m0/s1
InChIKeyIYRYPKTXFIMWAZ-HNHYXYPQSA-N
MW429.30 g/mol
LogP1.31
Rot. Bonds9

About (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide

(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide (PubChem CID 118711946) has the molecular formula C18H22Cl2N4O4 and a molecular weight of 429.30 g/mol. Its IUPAC name is (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
PubChem CID118711946
Molecular FormulaC18H22Cl2N4O4
Molecular Weight429.30 g/mol
Exact Mass428.10
IUPAC Name(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-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)NCC(=O)NCC#N
InChIInChI=1S/C18H22Cl2N4O4/c1-3-10(2)15(17(27)23-9-14(25)22-5-4-21)24-18(28)16(26)11-6-12(19)8-13(20)7-11/h6-8,10,15-16,26H,3,5,9H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)/t10-,15-,16-/m0/s1
InChIKeyIYRYPKTXFIMWAZ-HNHYXYPQSA-N
XLogP1.31
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide (CID 118711946) is (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-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)NCC(=O)NCC#N.
What is the InChIKey of (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
The InChIKey is IYRYPKTXFIMWAZ-HNHYXYPQSA-N. The full InChI is InChI=1S/C18H22Cl2N4O4/c1-3-10(2)15(17(27)23-9-14(25)22-5-4-21)24-18(28)16(26)11-6-12(19)8-13(20)7-11/h6-8,10,15-16,26H,3,5,9H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)/t10-,15-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide?
(2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide has a molecular weight of 429.30 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 118711946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).