7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid

C32H37NO6S — CID 57037315

IUPAC7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](OCc3ccc(-c4ccccc4)cc3)C[C@H]2O)cc1
InChIInChI=1S/C32H37NO6S/c1-23-13-19-27(20-14-23)40(37,38)33-32-28(11-7-2-3-8-12-31(35)36)30(21-29(32)34)39-22-24-15-17-26(18-16-24)25-9-5-4-6-10-25/h2,4-7,9-10,13-20,28-30,32-34H,3,8,11-12,21-22H2,1H3,(H,35,36)/t28-,29+,30-,32+/m0/s1
InChIKeyAWCIBFXJCKLDSY-ZREVQEDVSA-N
MW563.72 g/mol
LogP5.48
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid (PubChem CID 57037315) has the molecular formula C32H37NO6S and a molecular weight of 563.72 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
PubChem CID57037315
Molecular FormulaC32H37NO6S
Molecular Weight563.72 g/mol
Exact Mass563.23
IUPAC Name7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](OCc3ccc(-c4ccccc4)cc3)C[C@H]2O)cc1
InChIInChI=1S/C32H37NO6S/c1-23-13-19-27(20-14-23)40(37,38)33-32-28(11-7-2-3-8-12-31(35)36)30(21-29(32)34)39-22-24-15-17-26(18-16-24)25-9-5-4-6-10-25/h2,4-7,9-10,13-20,28-30,32-34H,3,8,11-12,21-22H2,1H3,(H,35,36)/t28-,29+,30-,32+/m0/s1
InChIKeyAWCIBFXJCKLDSY-ZREVQEDVSA-N
XLogP5.48
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
CID 57306408
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 70533285
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 57072343
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[methyl(5-phenylpentyl)amino]-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 70510147
(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
(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
7-[(1S,2R,3S,5R)-3-(benzenesulfonamido)-6-thiabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 54072046
(E)-7-[2-[(4-ethylphenyl)sulfonylamino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 14396193
(Z)-7-[(1S,2R,3R,4R)-3-[(2-phenyl-1H-indol-6-yl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10767455
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid (CID 57037315) is 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@@H](OCc3ccc(-c4ccccc4)cc3)C[C@H]2O)cc1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid?
The InChIKey is AWCIBFXJCKLDSY-ZREVQEDVSA-N. The full InChI is InChI=1S/C32H37NO6S/c1-23-13-19-27(20-14-23)40(37,38)33-32-28(11-7-2-3-8-12-31(35)36)30(21-29(32)34)39-22-24-15-17-26(18-16-24)25-9-5-4-6-10-25/h2,4-7,9-10,13-20,28-30,32-34H,3,8,11-12,21-22H2,1H3,(H,35,36)/t28-,29+,30-,32+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid has a molecular weight of 563.72 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57037315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).