[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate

C30H45N3O8S — CID 69199143

IUPAC[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
SMILESCCNC(=O)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(COC(C)=O)c2)c1
InChIInChI=1S/C30H45N3O8S/c1-3-32-30(37)33-42(38,39)27-13-10-12-24(19-27)11-6-9-18-40-17-8-5-4-7-16-31-21-29(36)25-14-15-28(35)26(20-25)22-41-23(2)34/h10,12-15,19-20,29,31,35-36H,3-9,11,16-18,21-22H2,1-2H3,(H2,32,33,37)/t29-/m0/s1
InChIKeyKDVAJEYDPVTJJS-LJAQVGFWSA-N
MW607.77 g/mol
LogP3.69
Rot. Bonds20

About [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate

[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate (PubChem CID 69199143) has the molecular formula C30H45N3O8S and a molecular weight of 607.77 g/mol. Its IUPAC name is [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate.

Molecular Properties

Compound Name[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
PubChem CID69199143
Molecular FormulaC30H45N3O8S
Molecular Weight607.77 g/mol
Exact Mass607.29
IUPAC Name[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate
SMILESCCNC(=O)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(COC(C)=O)c2)c1
InChIInChI=1S/C30H45N3O8S/c1-3-32-30(37)33-42(38,39)27-13-10-12-24(19-27)11-6-9-18-40-17-8-5-4-7-16-31-21-29(36)25-14-15-28(35)26(20-25)22-41-23(2)34/h10,12-15,19-20,29,31,35-36H,3-9,11,16-18,21-22H2,1-2H3,(H2,32,33,37)/t29-/m0/s1
InChIKeyKDVAJEYDPVTJJS-LJAQVGFWSA-N
XLogP3.69
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.77
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate with MolForge

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Related Compounds

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate
CID 69199327
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-methylbenzenesulfonamide
CID 42625515
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625516
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-propan-2-ylbenzenesulfonamide
CID 42625517
acetic acid;3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 69199066
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate
CID 69220740
[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate
CID 69220055
[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
CID 69200606
N-[2-(2-hydroxyethoxy)ethyl]-3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69198435
4-[(1R)-2-[6-[5-(3-cyclopentylsulfonylphenyl)pentoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10482961
3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-N-(2-phenylpropan-2-yl)benzenesulfonamide
CID 69198760

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
The IUPAC name of [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate (CID 69199143) is [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate.
What is the SMILES notation for [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
The canonical SMILES for [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate is CCNC(=O)NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(COC(C)=O)c2)c1.
What is the InChIKey of [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
The InChIKey is KDVAJEYDPVTJJS-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H45N3O8S/c1-3-32-30(37)33-42(38,39)27-13-10-12-24(19-27)11-6-9-18-40-17-8-5-4-7-16-31-21-29(36)25-14-15-28(35)26(20-25)22-41-23(2)34/h10,12-15,19-20,29,31,35-36H,3-9,11,16-18,21-22H2,1-2H3,(H2,32,33,37)/t29-/m0/s1.
What are the key properties of [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate?
[5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate has a molecular weight of 607.77 g/mol, XLogP of 3.69, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-2-[6-[4-[3-(ethylcarbamoylsulfamoyl)phenyl]butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methyl acetate is sourced from PubChem (CID 69199143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).