1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one

C20H34N2O3 — CID 143818599

IUPAC1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one
SMILES[H]/N=C1\C(C(=O)C(C)C)=C(O)[C@@](O)(/C(CCC(C)C)=N/[H])[C@H]1CCC(C)C
InChIInChI=1S/C20H34N2O3/c1-11(2)7-9-14-17(22)16(18(23)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-14,21-22,24-25H,7-10H2,1-6H3/b21-15+,22-17-/t14-,20-/m0/s1
InChIKeyNSDGZSSWEVCXOV-DFNLMQDVSA-N
MW350.50 g/mol
LogP4.30
Rot. Bonds9

About 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one

1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one (PubChem CID 143818599) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one
PubChem CID143818599
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one
SMILES[H]/N=C1\C(C(=O)C(C)C)=C(O)[C@@](O)(/C(CCC(C)C)=N/[H])[C@H]1CCC(C)C
InChIInChI=1S/C20H34N2O3/c1-11(2)7-9-14-17(22)16(18(23)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-14,21-22,24-25H,7-10H2,1-6H3/b21-15+,22-17-/t14-,20-/m0/s1
InChIKeyNSDGZSSWEVCXOV-DFNLMQDVSA-N
XLogP4.30
TPSA105.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.30
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

(4S)-3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 66810037
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11696086
1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
CID 89241333
lithium (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
CID 56967772
[(1S,5R)-2-hydroxy-5-(3-methylbutyl)-1-(5-methyl-2-oxohexyl)-3-(2-methylpropanoyl)-4-oxocyclopent-2-en-1-yl] 3,3-dimethylbutanoate
CID 137483442
(4S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopent-2-en-1-one
CID 59356149
trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
CID 90881072
[(1S,5R)-2-hydroxy-3-(3-methylbutanoyl)-5-(3-methylbutyl)-1-(4-methylpentanoyl)-4-oxocyclopent-2-en-1-yl] hydrogen carbonate
CID 118036050
(4R)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11348617
(4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one;4-methyl-1-[(1S,6S,7S)-7-(3-methylbutyl)-12-(2-methylpropyl)-3,5,9,11-tetraoxatricyclo[6.4.0.02,6]dodecan-6-yl]pentan-1-one;hydrate
CID 162281287
(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 90729902
trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 91076387

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one (CID 143818599) is 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one is [H]/N=C1\C(C(=O)C(C)C)=C(O)[C@@](O)(/C(CCC(C)C)=N/[H])[C@H]1CCC(C)C.
What is the InChIKey of 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one?
The InChIKey is NSDGZSSWEVCXOV-DFNLMQDVSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-11(2)7-9-14-17(22)16(18(23)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-14,21-22,24-25H,7-10H2,1-6H3/b21-15+,22-17-/t14-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one?
1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one has a molecular weight of 350.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-2,3-dihydroxy-5-imino-4-(3-methylbutyl)-3-(4-methylpentanimidoyl)cyclopenten-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 143818599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).