5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid

C20H26Cl2N2O6 — CID 76973340

IUPAC5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCCCC)CCC(=O)O
InChIInChI=1S/C20H26Cl2N2O6/c1-2-3-4-10-24(11-9-18(27)28)20(30)16(7-8-17(25)26)23-19(29)13-5-6-14(21)15(22)12-13/h5-6,12,16H,2-4,7-11H2,1H3,(H,23,29)(H,25,26)(H,27,28)/i7D2,8D2,16D
InChIKeyIRNCSRWXPWJUQU-IYMOSOEYSA-N
MW466.37 g/mol
LogP3.45
Rot. Bonds13

About 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid

5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 76973340) has the molecular formula C20H26Cl2N2O6 and a molecular weight of 466.37 g/mol. Its IUPAC name is 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid
PubChem CID76973340
Molecular FormulaC20H26Cl2N2O6
Molecular Weight466.37 g/mol
Exact Mass465.15
IUPAC Name5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCCCC)CCC(=O)O
InChIInChI=1S/C20H26Cl2N2O6/c1-2-3-4-10-24(11-9-18(27)28)20(30)16(7-8-17(25)26)23-19(29)13-5-6-14(21)15(22)12-13/h5-6,12,16H,2-4,7-11H2,1H3,(H,23,29)(H,25,26)(H,27,28)/i7D2,8D2,16D
InChIKeyIRNCSRWXPWJUQU-IYMOSOEYSA-N
XLogP3.45
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
CID 144670178
4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
CID 10578593
5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
CID 10648259
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
3,4-dichloro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068313
N-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-N',N'-dipentylpropanediamide
CID 10623208
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
4-[(4-chloro-3-methylbenzoyl)amino]pentanoic acid
CID 113397105
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555

Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid (CID 76973340) is 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCCCC)CCC(=O)O.
What is the InChIKey of 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is IRNCSRWXPWJUQU-IYMOSOEYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O6/c1-2-3-4-10-24(11-9-18(27)28)20(30)16(7-8-17(25)26)23-19(29)13-5-6-14(21)15(22)12-13/h5-6,12,16H,2-4,7-11H2,1H3,(H,23,29)(H,25,26)(H,27,28)/i7D2,8D2,16D.
What are the key properties of 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid?
5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 466.37 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 76973340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).