[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate

C40H43NO7S — CID 57306408

IUPAC[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H43NO7S/c1-29-19-25-34(26-20-29)49(44,45)41-39-35(17-11-3-4-12-18-38(42)46-2)36(27-37(39)48-40(43)33-15-9-6-10-16-33)47-28-30-21-23-32(24-22-30)31-13-7-5-8-14-31/h3,5-11,13-16,19-26,35-37,39,41H,4,12,17-18,27-28H2,1-2H3/t35-,36-,37+,39+/m0/s1
InChIKeyYBXHFLLKSAAZNV-CHLKKWGUSA-N
MW681.85 g/mol
LogP7.43
Rot. Bonds15

About [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate

[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate (PubChem CID 57306408) has the molecular formula C40H43NO7S and a molecular weight of 681.85 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
PubChem CID57306408
Molecular FormulaC40H43NO7S
Molecular Weight681.85 g/mol
Exact Mass681.28
IUPAC Name[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate
SMILESCOC(=O)CCCC=CC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H43NO7S/c1-29-19-25-34(26-20-29)49(44,45)41-39-35(17-11-3-4-12-18-38(42)46-2)36(27-37(39)48-40(43)33-15-9-6-10-16-33)47-28-30-21-23-32(24-22-30)31-13-7-5-8-14-31/h3,5-11,13-16,19-26,35-37,39,41H,4,12,17-18,27-28H2,1-2H3/t35-,36-,37+,39+/m0/s1
InChIKeyYBXHFLLKSAAZNV-CHLKKWGUSA-N
XLogP7.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate with MolForge

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Related Compounds

7-[(1R,2R,3R,5S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-5-enoic acid
CID 57037315
[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
CID 15018451
methyl (Z)-7-[(1R,2S,3S,5R)-3-(benzenesulfonamido)-2-bicyclo[3.1.0]hexanyl]hept-5-enoate
CID 14507247
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
methyl (Z)-6-[(1R,2S,5S)-2-(hydroxymethyl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hex-4-enoate
CID 67726586
methyl (Z)-7-[(1S,2R,3R,4R)-3-[[4-[2-(2-nitrophenyl)ethynyl]phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 11060544
(Z)-7-[(1S,2R,3R,4R)-3-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 10928987
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
CID 10742183
7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 54567887
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 91335283
[(1R,2R,3R,4R)-2-(dimethoxymethyl)-3-(7-methoxy-7-oxohept-3-enyl)-4-phenoxycyclopentyl] 4-phenylbenzoate
CID 70557492

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate (CID 57306408) is [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate is COC(=O)CCCC=CC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate?
The InChIKey is YBXHFLLKSAAZNV-CHLKKWGUSA-N. The full InChI is InChI=1S/C40H43NO7S/c1-29-19-25-34(26-20-29)49(44,45)41-39-35(17-11-3-4-12-18-38(42)46-2)36(27-37(39)48-40(43)33-15-9-6-10-16-33)47-28-30-21-23-32(24-22-30)31-13-7-5-8-14-31/h3,5-11,13-16,19-26,35-37,39,41H,4,12,17-18,27-28H2,1-2H3/t35-,36-,37+,39+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate?
[(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate has a molecular weight of 681.85 g/mol, XLogP of 7.43, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-(7-methoxy-7-oxohept-2-enyl)-2-[(4-methylphenyl)sulfonylamino]-4-[(4-phenylphenyl)methoxy]cyclopentyl] benzoate is sourced from PubChem (CID 57306408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).