7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide

C23H37NO6S2 — CID 10672620

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide
SMILESCS(=O)(=O)NC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H37NO6S2/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h4-6,9-10,17,19-22,25-27H,2-3,7-8,11-16H2,1H3,(H,24,28)/t17?,19-,20-,21+,22-/m1/s1
InChIKeyGUICVHBYWMCXQK-ONFJWMFVSA-N
MW487.68 g/mol
LogP2.69
Rot. Bonds14

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide (PubChem CID 10672620) has the molecular formula C23H37NO6S2 and a molecular weight of 487.68 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide
PubChem CID10672620
Molecular FormulaC23H37NO6S2
Molecular Weight487.68 g/mol
Exact Mass487.21
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide
SMILESCS(=O)(=O)NC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C23H37NO6S2/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h4-6,9-10,17,19-22,25-27H,2-3,7-8,11-16H2,1H3,(H,24,28)/t17?,19-,20-,21+,22-/m1/s1
InChIKeyGUICVHBYWMCXQK-ONFJWMFVSA-N
XLogP2.69
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide (CID 10672620) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide is CS(=O)(=O)NC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide?
The InChIKey is GUICVHBYWMCXQK-ONFJWMFVSA-N. The full InChI is InChI=1S/C23H37NO6S2/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h4-6,9-10,17,19-22,25-27H,2-3,7-8,11-16H2,1H3,(H,24,28)/t17?,19-,20-,21+,22-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide has a molecular weight of 487.68 g/mol, XLogP of 2.69, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]-N-methylsulfonylheptanamide is sourced from PubChem (CID 10672620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).