(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide

C17H21ClN4O4 — CID 167000065

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(C)=O)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O4/c1-11(23)20-10-16(25)22-15(7-6-14(24)8-19)17(26)21-9-12-2-4-13(18)5-3-12/h2-5,8,15,19H,6-7,9-10H2,1H3,(H,20,23)(H,21,26)(H,22,25)/b19-8+/t15-/m0/s1
InChIKeyZRQFJFFWJOGPQR-UZSVJVCZSA-N
MW380.83 g/mol
LogP0.58
Rot. Bonds10

About (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide

(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide (PubChem CID 167000065) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
PubChem CID167000065
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(C)=O)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O4/c1-11(23)20-10-16(25)22-15(7-6-14(24)8-19)17(26)21-9-12-2-4-13(18)5-3-12/h2-5,8,15,19H,6-7,9-10H2,1H3,(H,20,23)(H,21,26)(H,22,25)/b19-8+/t15-/m0/s1
InChIKeyZRQFJFFWJOGPQR-UZSVJVCZSA-N
XLogP0.58
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001123
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
CID 167000069
2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
CID 167000915
1-amino-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167001137
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide (CID 167000065) is (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)CNC(C)=O)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
The InChIKey is ZRQFJFFWJOGPQR-UZSVJVCZSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-11(23)20-10-16(25)22-15(7-6-14(24)8-19)17(26)21-9-12-2-4-13(18)5-3-12/h2-5,8,15,19H,6-7,9-10H2,1H3,(H,20,23)(H,21,26)(H,22,25)/b19-8+/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide?
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide has a molecular weight of 380.83 g/mol, XLogP of 0.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide is sourced from PubChem (CID 167000065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).