(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide

C24H28N4O4 — CID 167000292

IUPAC(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C24H28N4O4/c1-16-8-10-18(11-9-16)15-26-23(31)21(13-12-20(30)14-25)28-24(32)22(27-17(2)29)19-6-4-3-5-7-19/h3-11,14,21-22,25H,12-13,15H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)/b25-14+/t21-,22-/m0/s1
InChIKeyZISGOVQMBHSRGP-WXHUKZBHSA-N
MW436.51 g/mol
LogP1.97
Rot. Bonds11

About (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide

(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide (PubChem CID 167000292) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
PubChem CID167000292
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C24H28N4O4/c1-16-8-10-18(11-9-16)15-26-23(31)21(13-12-20(30)14-25)28-24(32)22(27-17(2)29)19-6-4-3-5-7-19/h3-11,14,21-22,25H,12-13,15H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)/b25-14+/t21-,22-/m0/s1
InChIKeyZISGOVQMBHSRGP-WXHUKZBHSA-N
XLogP1.97
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283
(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
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
(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-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
CID 167000282
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000778
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
CID 167000915
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide (CID 167000292) is (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide?
The InChIKey is ZISGOVQMBHSRGP-WXHUKZBHSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16-8-10-18(11-9-16)15-26-23(31)21(13-12-20(30)14-25)28-24(32)22(27-17(2)29)19-6-4-3-5-7-19/h3-11,14,21-22,25H,12-13,15H2,1-2H3,(H,26,31)(H,27,29)(H,28,32)/b25-14+/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide?
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide has a molecular weight of 436.51 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide is sourced from PubChem (CID 167000292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).