(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide

C21H37NO2S2 — CID 88781156

IUPAC(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC[C@@H]1C/C=C\CCC(SS)C(N)=O
InChIInChI=1S/C21H37NO2S2/c1-4-16-24-21(2,3)15-9-13-18-12-8-11-17(18)10-6-5-7-14-19(26-25)20(22)23/h5-6,9,13,17-19,25H,4,7-8,10-12,14-16H2,1-3H3,(H2,22,23)/b6-5-,13-9+/t17-,18+,19?/m0/s1
InChIKeyNYQFIEDDGLPKGD-DQTHOBTRSA-N
MW399.67 g/mol
LogP5.71
Rot. Bonds13

About (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide

(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide (PubChem CID 88781156) has the molecular formula C21H37NO2S2 and a molecular weight of 399.67 g/mol. Its IUPAC name is (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide
PubChem CID88781156
Molecular FormulaC21H37NO2S2
Molecular Weight399.67 g/mol
Exact Mass399.23
IUPAC Name(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide
SMILESCCCOC(C)(C)C/C=C/[C@H]1CCC[C@@H]1C/C=C\CCC(SS)C(N)=O
InChIInChI=1S/C21H37NO2S2/c1-4-16-24-21(2,3)15-9-13-18-12-8-11-17(18)10-6-5-7-14-19(26-25)20(22)23/h5-6,9,13,17-19,25H,4,7-8,10-12,14-16H2,1-3H3,(H2,22,23)/b6-5-,13-9+/t17-,18+,19?/m0/s1
InChIKeyNYQFIEDDGLPKGD-DQTHOBTRSA-N
XLogP5.71
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide?
The IUPAC name of (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide (CID 88781156) is (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide.
What is the SMILES notation for (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide?
The canonical SMILES for (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide is CCCOC(C)(C)C/C=C/[C@H]1CCC[C@@H]1C/C=C\CCC(SS)C(N)=O.
What is the InChIKey of (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide?
The InChIKey is NYQFIEDDGLPKGD-DQTHOBTRSA-N. The full InChI is InChI=1S/C21H37NO2S2/c1-4-16-24-21(2,3)15-9-13-18-12-8-11-17(18)10-6-5-7-14-19(26-25)20(22)23/h5-6,9,13,17-19,25H,4,7-8,10-12,14-16H2,1-3H3,(H2,22,23)/b6-5-,13-9+/t17-,18+,19?/m0/s1.
What are the key properties of (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide?
(Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide has a molecular weight of 399.67 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(disulfanyl)-7-[(1R,2S)-2-[(E)-4-methyl-4-propoxypent-1-enyl]cyclopentyl]hept-5-enamide is sourced from PubChem (CID 88781156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).