2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

C35H45N3O10S2 — CID 54726701

IUPAC2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C35H45N3O10S2/c1-38(21-22-49(43,44)45)32(41)17-8-3-2-7-16-31(40)36-20-10-13-28-24-30(39)34(35(42)48-28)33(25-18-19-25)26-11-9-12-27(23-26)37-50(46,47)29-14-5-4-6-15-29/h4-6,9,11-12,14-15,23-25,33,37,39H,2-3,7-8,10,13,16-22H2,1H3,(H,36,40)(H,43,44,45)
InChIKeyRCXIREKFNVGMOU-UHFFFAOYSA-N
MW731.89 g/mol
LogP4.42
Rot. Bonds20

About 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid

2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (PubChem CID 54726701) has the molecular formula C35H45N3O10S2 and a molecular weight of 731.89 g/mol. Its IUPAC name is 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
PubChem CID54726701
Molecular FormulaC35H45N3O10S2
Molecular Weight731.89 g/mol
Exact Mass731.25
IUPAC Name2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C35H45N3O10S2/c1-38(21-22-49(43,44)45)32(41)17-8-3-2-7-16-31(40)36-20-10-13-28-24-30(39)34(35(42)48-28)33(25-18-19-25)26-11-9-12-27(23-26)37-50(46,47)29-14-5-4-6-15-29/h4-6,9,11-12,14-15,23-25,33,37,39H,2-3,7-8,10,13,16-22H2,1H3,(H,36,40)(H,43,44,45)
InChIKeyRCXIREKFNVGMOU-UHFFFAOYSA-N
XLogP4.42
TPSA200.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.89
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid with MolForge

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Related Compounds

N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
CID 54737596
N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane
CID 70106514
N-[3-[cyclopropyl-[4-hydroxy-6-[4-(oxan-4-yl)butyl]-2-oxopyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
CID 67697554
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 70079777
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
CID 54688956
6-(2-cyclopropylethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720553
N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
CID 67697721
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 70199804
4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54682809

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid (CID 54726701) is 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)NCCCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1.
What is the InChIKey of 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?
The InChIKey is RCXIREKFNVGMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O10S2/c1-38(21-22-49(43,44)45)32(41)17-8-3-2-7-16-31(40)36-20-10-13-28-24-30(39)34(35(42)48-28)33(25-18-19-25)26-11-9-12-27(23-26)37-50(46,47)29-14-5-4-6-15-29/h4-6,9,11-12,14-15,23-25,33,37,39H,2-3,7-8,10,13,16-22H2,1H3,(H,36,40)(H,43,44,45).
What are the key properties of 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid?
2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid has a molecular weight of 731.89 g/mol, XLogP of 4.42, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 54726701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).