(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate

C34H47NO6S — CID 70552853

IUPAC(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)C(C)(O)CS[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H47NO6S/c1-4-5-13-24(2)34(3,40)23-42-32-28(29(36)22-30(32)37)16-11-6-7-12-17-31(38)41-27-20-18-26(19-21-27)35-33(39)25-14-9-8-10-15-25/h8-10,14-15,18-21,24,28,30,32,37,40H,4-7,11-13,16-17,22-23H2,1-3H3,(H,35,39)/t24?,28-,30+,32+,34?/m0/s1
InChIKeyUTKGBEGXVUARAV-FSJQAPGYSA-N
MW597.82 g/mol
LogP6.81
Rot. Bonds17

About (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate

(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate (PubChem CID 70552853) has the molecular formula C34H47NO6S and a molecular weight of 597.82 g/mol. Its IUPAC name is (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate
PubChem CID70552853
Molecular FormulaC34H47NO6S
Molecular Weight597.82 g/mol
Exact Mass597.31
IUPAC Name(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)C(C)(O)CS[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H47NO6S/c1-4-5-13-24(2)34(3,40)23-42-32-28(29(36)22-30(32)37)16-11-6-7-12-17-31(38)41-27-20-18-26(19-21-27)35-33(39)25-14-9-8-10-15-25/h8-10,14-15,18-21,24,28,30,32,37,40H,4-7,11-13,16-17,22-23H2,1-3H3,(H,35,39)/t24?,28-,30+,32+,34?/m0/s1
InChIKeyUTKGBEGXVUARAV-FSJQAPGYSA-N
XLogP6.81
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate
CID 6917694
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate
CID 54345941
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(4-phenylsulfanylphenyl) octanoate
CID 173421356
4-decanoyloxybenzoic acid;2-methyl-1-(4-phenylphenyl)octan-1-one
CID 67913780

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate (CID 70552853) is (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate is CCCCC(C)C(C)(O)CS[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate?
The InChIKey is UTKGBEGXVUARAV-FSJQAPGYSA-N. The full InChI is InChI=1S/C34H47NO6S/c1-4-5-13-24(2)34(3,40)23-42-32-28(29(36)22-30(32)37)16-11-6-7-12-17-31(38)41-27-20-18-26(19-21-27)35-33(39)25-14-9-8-10-15-25/h8-10,14-15,18-21,24,28,30,32,37,40H,4-7,11-13,16-17,22-23H2,1-3H3,(H,35,39)/t24?,28-,30+,32+,34?/m0/s1.
What are the key properties of (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate?
(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate has a molecular weight of 597.82 g/mol, XLogP of 6.81, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-(2-hydroxy-2,3-dimethylheptyl)sulfanyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).