7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide

C22H36N2O5S — CID 118897098

IUPAC7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
SMILESCCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C22H36N2O5S/c1-4-5-8-11-18(2)20(25)15-13-19-14-16-22(27)24(19)17-10-7-6-9-12-21(26)23-30(3,28)29/h13,15,18-20,25H,4,6-7,9-12,14,16-17H2,1-3H3,(H,23,26)/t18-,19-,20+/m0/s1
InChIKeyMVWHXRWUAFNXPI-SLFFLAALSA-N
MW440.61 g/mol
LogP2.36
Rot. Bonds12

About 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide

7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide (PubChem CID 118897098) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 g/mol. Its IUPAC name is 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide.

Molecular Properties

Compound Name7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
PubChem CID118897098
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Name7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
SMILESCCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C22H36N2O5S/c1-4-5-8-11-18(2)20(25)15-13-19-14-16-22(27)24(19)17-10-7-6-9-12-21(26)23-30(3,28)29/h13,15,18-20,25H,4,6-7,9-12,14,16-17H2,1-3H3,(H,23,26)/t18-,19-,20+/m0/s1
InChIKeyMVWHXRWUAFNXPI-SLFFLAALSA-N
XLogP2.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide?
The IUPAC name of 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide (CID 118897098) is 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide.
What is the SMILES notation for 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide?
The canonical SMILES for 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide is CCC#CC[C@H](C)[C@H](O)C=C[C@H]1CCC(=O)N1CCCCCCC(=O)NS(C)(=O)=O.
What is the InChIKey of 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide?
The InChIKey is MVWHXRWUAFNXPI-SLFFLAALSA-N. The full InChI is InChI=1S/C22H36N2O5S/c1-4-5-8-11-18(2)20(25)15-13-19-14-16-22(27)24(19)17-10-7-6-9-12-21(26)23-30(3,28)29/h13,15,18-20,25H,4,6-7,9-12,14,16-17H2,1-3H3,(H,23,26)/t18-,19-,20+/m0/s1.
What are the key properties of 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide?
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide has a molecular weight of 440.61 g/mol, XLogP of 2.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide is sourced from PubChem (CID 118897098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).