1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide

C21H28N4O4 — CID 167000800

IUPAC1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)C1(NC(C)=O)CCCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H28N4O4/c1-15(26)25-21(11-5-6-12-21)20(29)24-18(10-9-17(27)13-22)19(28)23-14-16-7-3-2-4-8-16/h2-4,7-8,13,18,22H,5-6,9-12,14H2,1H3,(H,23,28)(H,24,29)(H,25,26)/b22-13+/t18-/m0/s1
InChIKeyJKTGFAIEJMAQAN-ZFJBLLOBSA-N
MW400.48 g/mol
LogP1.24
Rot. Bonds10

About 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide

1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide (PubChem CID 167000800) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
PubChem CID167000800
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)C1(NC(C)=O)CCCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H28N4O4/c1-15(26)25-21(11-5-6-12-21)20(29)24-18(10-9-17(27)13-22)19(28)23-14-16-7-3-2-4-8-16/h2-4,7-8,13,18,22H,5-6,9-12,14H2,1H3,(H,23,28)(H,24,29)(H,25,26)/b22-13+/t18-/m0/s1
InChIKeyJKTGFAIEJMAQAN-ZFJBLLOBSA-N
XLogP1.24
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

2-acetamido-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]-1,3-dihydroindene-2-carboxamide
CID 167000915
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283
1-amino-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167001137
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(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-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001123
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide (CID 167000800) is 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide is [H]/N=C/C(=O)CC[C@H](NC(=O)C1(NC(C)=O)CCCC1)C(=O)NCc1ccccc1.
What is the InChIKey of 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide?
The InChIKey is JKTGFAIEJMAQAN-ZFJBLLOBSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15(26)25-21(11-5-6-12-21)20(29)24-18(10-9-17(27)13-22)19(28)23-14-16-7-3-2-4-8-16/h2-4,7-8,13,18,22H,5-6,9-12,14H2,1H3,(H,23,28)(H,24,29)(H,25,26)/b22-13+/t18-/m0/s1.
What are the key properties of 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide?
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 167000800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).