(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid

C21H22Cl2N2O7 — CID 58193276

IUPAC(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid
SMILES[H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OC[C@H](NC(=O)[C@@H]1CCC(=O)C1)C(=O)O
InChIInChI=1S/C21H22Cl2N2O7/c22-16-2-1-3-17(23)15(16)9-14(27)7-12(24)8-19(28)32-10-18(21(30)31)25-20(29)11-4-5-13(26)6-11/h1-3,11,18,24H,4-10H2,(H,25,29)(H,30,31)/b24-12-/t11-,18+/m1/s1
InChIKeyCYHOVSRMYGCWIR-WETJYFEPSA-N
MW485.32 g/mol
LogP2.39
Rot. Bonds11

About (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid

(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid (PubChem CID 58193276) has the molecular formula C21H22Cl2N2O7 and a molecular weight of 485.32 g/mol. Its IUPAC name is (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid
PubChem CID58193276
Molecular FormulaC21H22Cl2N2O7
Molecular Weight485.32 g/mol
Exact Mass484.08
IUPAC Name(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid
SMILES[H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OC[C@H](NC(=O)[C@@H]1CCC(=O)C1)C(=O)O
InChIInChI=1S/C21H22Cl2N2O7/c22-16-2-1-3-17(23)15(16)9-14(27)7-12(24)8-19(28)32-10-18(21(30)31)25-20(29)11-4-5-13(26)6-11/h1-3,11,18,24H,4-10H2,(H,25,29)(H,30,31)/b24-12-/t11-,18+/m1/s1
InChIKeyCYHOVSRMYGCWIR-WETJYFEPSA-N
XLogP2.39
TPSA150.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
CID 58193270
(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 58193228
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid
CID 106892384
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
2-(2,3-dihydro-1H-indene-2-carbonylamino)butanedioic acid
CID 106892454
2-(2,6-dichlorophenyl)ethanimidamide chloride
CID 45108783
methyl (2S)-2-formamidohexanoate;methyl (2S)-2-[[(1S)-3-oxocyclopentanecarbonyl]amino]hexanoate;molecular hydrogen
CID 142400086
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
2-[1-[2-(2,6-dichlorophenyl)acetyl]piperidin-4-yl]-2-hydroxyacetic acid
CID 146102267
2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-3-cyclopropylpropanoic acid
CID 120689537
1-(cyclopentylamino)-3-(2,6-dichlorophenyl)propan-2-one
CID 116558986

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid (CID 58193276) is (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid is [H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OC[C@H](NC(=O)[C@@H]1CCC(=O)C1)C(=O)O.
What is the InChIKey of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is CYHOVSRMYGCWIR-WETJYFEPSA-N. The full InChI is InChI=1S/C21H22Cl2N2O7/c22-16-2-1-3-17(23)15(16)9-14(27)7-12(24)8-19(28)32-10-18(21(30)31)25-20(29)11-4-5-13(26)6-11/h1-3,11,18,24H,4-10H2,(H,25,29)(H,30,31)/b24-12-/t11-,18+/m1/s1.
What are the key properties of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 485.32 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 58193276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).