4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide

C36H50N8O6S2 — CID 163638778

IUPAC4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide
SMILESC=C(CNC(=O)CS)NCC(=O)NCC(=O)NCCCCCCCCCCNC(=O)c1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C36H50N8O6S2/c1-26-21-32(44(43-26)30-15-17-31(18-16-30)52(37,49)50)28-11-13-29(14-12-28)36(48)39-20-10-8-6-4-3-5-7-9-19-38-33(45)24-42-34(46)23-40-27(2)22-41-35(47)25-51/h11-18,21,40,51H,2-10,19-20,22-25H2,1H3,(H,38,45)(H,39,48)(H,41,47)(H,42,46)(H2,37,49,50)
InChIKeyMBOUCYCQQBVYSZ-UHFFFAOYSA-N
MW754.98 g/mol
LogP2.73
Rot. Bonds23

About 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide

4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide (PubChem CID 163638778) has the molecular formula C36H50N8O6S2 and a molecular weight of 754.98 g/mol. Its IUPAC name is 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide.

Molecular Properties

Compound Name4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide
PubChem CID163638778
Molecular FormulaC36H50N8O6S2
Molecular Weight754.98 g/mol
Exact Mass754.33
IUPAC Name4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide
SMILESC=C(CNC(=O)CS)NCC(=O)NCC(=O)NCCCCCCCCCCNC(=O)c1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C36H50N8O6S2/c1-26-21-32(44(43-26)30-15-17-31(18-16-30)52(37,49)50)28-11-13-29(14-12-28)36(48)39-20-10-8-6-4-3-5-7-9-19-38-33(45)24-42-34(46)23-40-27(2)22-41-35(47)25-51/h11-18,21,40,51H,2-10,19-20,22-25H2,1H3,(H,38,45)(H,39,48)(H,41,47)(H,42,46)(H2,37,49,50)
InChIKeyMBOUCYCQQBVYSZ-UHFFFAOYSA-N
XLogP2.73
TPSA206.41 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.98
LogP ≤ 52.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CID 118604686
N-(3-methoxypropyl)-4-(3-methyl-5-phenylpyrazol-1-yl)benzamide
CID 4862190
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
2-[[2-[[2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10325079
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
2-[2-[2-[3-amino-12-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[3-amino-12-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]-2-oxododecyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;carbanide;bis(4-[3-(3-cyclopentyl-3-oxopropyl)-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide);methanol;methanone;2-[2-[2-[2-[4-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[4-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]butylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;2-[2-[2-[2-[6-[[4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoyl]amino]hexylamino]-2-oxoethyl]azanidyl-2-oxoethyl]azanidylprop-2-enylazanidyl]-2-oxoethanethiolate;hexakis(oxo(99Tc)technetium-99(4+));rhenium;technetium
CID 162276434
2-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 10003065
N-[2-oxo-2-(phosphanylmethylamino)ethyl]-4-sulfamoylbenzamide
CID 59991350
6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 59309379
6-oxo-N-[5-[(4-sulfamoylbenzoyl)amino]pentyl]-1H-pyridine-3-carboxamide
CID 118335380
sodium;N-(10-aminodecyl)-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide;4-(aminomethyl)benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydron;methane;methyl 4-hydroxy-4-(4-methylphenyl)-2-oxobut-3-enoate;4-[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide;methyl 5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid;hydroxide
CID 160860846
N-(2-bromoprop-2-enyl)-4-sulfamoylbenzamide
CID 47441752

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide?
The IUPAC name of 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide (CID 163638778) is 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide.
What is the SMILES notation for 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide?
The canonical SMILES for 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide is C=C(CNC(=O)CS)NCC(=O)NCC(=O)NCCCCCCCCCCNC(=O)c1ccc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide?
The InChIKey is MBOUCYCQQBVYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O6S2/c1-26-21-32(44(43-26)30-15-17-31(18-16-30)52(37,49)50)28-11-13-29(14-12-28)36(48)39-20-10-8-6-4-3-5-7-9-19-38-33(45)24-42-34(46)23-40-27(2)22-41-35(47)25-51/h11-18,21,40,51H,2-10,19-20,22-25H2,1H3,(H,38,45)(H,39,48)(H,41,47)(H,42,46)(H2,37,49,50).
What are the key properties of 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide?
4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide has a molecular weight of 754.98 g/mol, XLogP of 2.73, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide is sourced from PubChem (CID 163638778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).