7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid

C25H38N2O7S — CID 57072343

IUPAC7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESCN(C)S(=O)(=O)c1ccc(CO[C@H]2C[C@@H](O)[C@H](N3CCOCC3)[C@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C25H38N2O7S/c1-26(2)35(31,32)20-11-9-19(10-12-20)18-34-23-17-22(28)25(27-13-15-33-16-14-27)21(23)7-5-3-4-6-8-24(29)30/h3,5,9-12,21-23,25,28H,4,6-8,13-18H2,1-2H3,(H,29,30)/t21-,22+,23-,25+/m0/s1
InChIKeyUSMGRRFCCSZKBE-ONTNHIFESA-N
MW510.65 g/mol
LogP2.10
Rot. Bonds12

About 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid (PubChem CID 57072343) has the molecular formula C25H38N2O7S and a molecular weight of 510.65 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
PubChem CID57072343
Molecular FormulaC25H38N2O7S
Molecular Weight510.65 g/mol
Exact Mass510.24
IUPAC Name7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
SMILESCN(C)S(=O)(=O)c1ccc(CO[C@H]2C[C@@H](O)[C@H](N3CCOCC3)[C@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C25H38N2O7S/c1-26(2)35(31,32)20-11-9-19(10-12-20)18-34-23-17-22(28)25(27-13-15-33-16-14-27)21(23)7-5-3-4-6-8-24(29)30/h3,5,9-12,21-23,25,28H,4,6-8,13-18H2,1-2H3,(H,29,30)/t21-,22+,23-,25+/m0/s1
InChIKeyUSMGRRFCCSZKBE-ONTNHIFESA-N
XLogP2.10
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 70533285
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70548536
7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 54527128
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
(Z)-7-[(1S,2S,5R)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70514724
(Z)-7-[(1R,2R,5S)-5-[[4-(4-chlorophenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70513681
[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 70486903
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid (CID 57072343) is 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid is CN(C)S(=O)(=O)c1ccc(CO[C@H]2C[C@@H](O)[C@H](N3CCOCC3)[C@H]2CC=CCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
The InChIKey is USMGRRFCCSZKBE-ONTNHIFESA-N. The full InChI is InChI=1S/C25H38N2O7S/c1-26(2)35(31,32)20-11-9-19(10-12-20)18-34-23-17-22(28)25(27-13-15-33-16-14-27)21(23)7-5-3-4-6-8-24(29)30/h3,5,9-12,21-23,25,28H,4,6-8,13-18H2,1-2H3,(H,29,30)/t21-,22+,23-,25+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid has a molecular weight of 510.65 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57072343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).