(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate

C33H47NO6S — CID 54345941

IUPAC(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate
SMILESCCCCCC(O)CS[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCC(C)C(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H47NO6S/c1-3-4-7-15-26(35)22-41-31-28(29(36)21-30(31)37)16-11-5-8-12-23(2)33(39)40-27-19-17-25(18-20-27)34-32(38)24-13-9-6-10-14-24/h6,9-10,13-14,17-20,23,26,28-31,35-37H,3-5,7-8,11-12,15-16,21-22H2,1-2H3,(H,34,38)/t23?,26?,28-,29?,30+,31+/m0/s1
InChIKeyUCHYKVKKQMJFQC-JSOTWFLZSA-N
MW585.81 g/mol
LogP6.22
Rot. Bonds17

About (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate

(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate (PubChem CID 54345941) has the molecular formula C33H47NO6S and a molecular weight of 585.81 g/mol. Its IUPAC name is (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate
PubChem CID54345941
Molecular FormulaC33H47NO6S
Molecular Weight585.81 g/mol
Exact Mass585.31
IUPAC Name(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate
SMILESCCCCCC(O)CS[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCC(C)C(=O)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H47NO6S/c1-3-4-7-15-26(35)22-41-31-28(29(36)21-30(31)37)16-11-5-8-12-23(2)33(39)40-27-19-17-25(18-20-27)34-32(38)24-13-9-6-10-14-24/h6,9-10,13-14,17-20,23,26,28-31,35-37H,3-5,7-8,11-12,15-16,21-22H2,1-2H3,(H,34,38)/t23?,26?,28-,29?,30+,31+/m0/s1
InChIKeyUCHYKVKKQMJFQC-JSOTWFLZSA-N
XLogP6.22
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 56.22
H-Bond Donors ≤ 54
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

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CID 20667906
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CID 19889091
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CID 70552853
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
(4-benzamidophenyl) 7-[(1S,2R,3R)-3-hydroxy-2-[(2S)-2-hydroxy-2-methylheptyl]sulfanyl-5-oxocyclopentyl]heptanoate
CID 6917694
(2S)-2-[(4-benzamidobenzoyl)amino]hexanoic acid
CID 120614965
(4-benzamidophenyl) 2-acetamidopropanoate
CID 78778854
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
(4-benzamidophenyl) acetate
CID 34734144
N-[(4-ethoxyphenyl)carbamoyl]benzamide
CID 2986057

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate?
The IUPAC name of (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate (CID 54345941) is (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate.
What is the SMILES notation for (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate?
The canonical SMILES for (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate is CCCCCC(O)CS[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCC(C)C(=O)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate?
The InChIKey is UCHYKVKKQMJFQC-JSOTWFLZSA-N. The full InChI is InChI=1S/C33H47NO6S/c1-3-4-7-15-26(35)22-41-31-28(29(36)21-30(31)37)16-11-5-8-12-23(2)33(39)40-27-19-17-25(18-20-27)34-32(38)24-13-9-6-10-14-24/h6,9-10,13-14,17-20,23,26,28-31,35-37H,3-5,7-8,11-12,15-16,21-22H2,1-2H3,(H,34,38)/t23?,26?,28-,29?,30+,31+/m0/s1.
What are the key properties of (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate?
(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate has a molecular weight of 585.81 g/mol, XLogP of 6.22, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate is sourced from PubChem (CID 54345941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).