1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H47N5O7S — CID 23398820

IUPAC1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NC(=O)c2ccccc2)cc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C35H47N5O7S/c1-6-18-39(19-7-2)35(45)28-21-27(22-30(23-28)48(46,47)38(4)5)33(43)36-31(20-25-14-16-29(41)17-15-25)32(42)24-40(8-3)37-34(44)26-12-10-9-11-13-26/h9-17,21-23,31-32,41-42H,6-8,18-20,24H2,1-5H3,(H,36,43)(H,37,44)
InChIKeyRNGLXVMUIYQOFR-UHFFFAOYSA-N
MW681.86 g/mol
LogP3.27
Rot. Bonds17

About 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398820) has the molecular formula C35H47N5O7S and a molecular weight of 681.86 g/mol. Its IUPAC name is 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID23398820
Molecular FormulaC35H47N5O7S
Molecular Weight681.86 g/mol
Exact Mass681.32
IUPAC Name1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NC(=O)c2ccccc2)cc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C35H47N5O7S/c1-6-18-39(19-7-2)35(45)28-21-27(22-30(23-28)48(46,47)38(4)5)33(43)36-31(20-25-14-16-29(41)17-15-25)32(42)24-40(8-3)37-34(44)26-12-10-9-11-13-26/h9-17,21-23,31-32,41-42H,6-8,18-20,24H2,1-5H3,(H,36,43)(H,37,44)
InChIKeyRNGLXVMUIYQOFR-UHFFFAOYSA-N
XLogP3.27
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.86
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398820) is 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(CC)NC(=O)c2ccccc2)cc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is RNGLXVMUIYQOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O7S/c1-6-18-39(19-7-2)35(45)28-21-27(22-30(23-28)48(46,47)38(4)5)33(43)36-31(20-25-14-16-29(41)17-15-25)32(42)24-40(8-3)37-34(44)26-12-10-9-11-13-26/h9-17,21-23,31-32,41-42H,6-8,18-20,24H2,1-5H3,(H,36,43)(H,37,44).
What are the key properties of 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 681.86 g/mol, XLogP of 3.27, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[benzamido(ethyl)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).