(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide

C20H26N4O4 — CID 167000283

IUPAC(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H26N4O4/c1-13(25)23-18(15-7-8-15)20(28)24-17(10-9-16(26)11-21)19(27)22-12-14-5-3-2-4-6-14/h2-6,11,15,17-18,21H,7-10,12H2,1H3,(H,22,27)(H,23,25)(H,24,28)/b21-11+/t17-,18-/m0/s1
InChIKeyFESJFORKYNMPJW-IRPSRWQTSA-N
MW386.45 g/mol
LogP0.70
Rot. Bonds11

About (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide

(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide (PubChem CID 167000283) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
PubChem CID167000283
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H26N4O4/c1-13(25)23-18(15-7-8-15)20(28)24-17(10-9-16(26)11-21)19(27)22-12-14-5-3-2-4-6-14/h2-6,11,15,17-18,21H,7-10,12H2,1H3,(H,22,27)(H,23,25)(H,24,28)/b21-11+/t17-,18-/m0/s1
InChIKeyFESJFORKYNMPJW-IRPSRWQTSA-N
XLogP0.70
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.70
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-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
CID 167000282
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000778
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
CID 167000915
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide (CID 167000283) is (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C1CC1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
The InChIKey is FESJFORKYNMPJW-IRPSRWQTSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(25)23-18(15-7-8-15)20(28)24-17(10-9-16(26)11-21)19(27)22-12-14-5-3-2-4-6-14/h2-6,11,15,17-18,21H,7-10,12H2,1H3,(H,22,27)(H,23,25)(H,24,28)/b21-11+/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide has a molecular weight of 386.45 g/mol, XLogP of 0.70, 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-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide is sourced from PubChem (CID 167000283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).