5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid

C22H30N4O6S2 — CID 68853078

IUPAC5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid
SMILESCN(CCCCC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H30N4O6S2/c1-25(13-6-5-9-22(27)28)14-12-17(16-33-18-7-3-2-4-8-18)24-20-11-10-19(34(23,31)32)15-21(20)26(29)30/h2-4,7-8,10-11,15,17,24H,5-6,9,12-14,16H2,1H3,(H,27,28)(H2,23,31,32)
InChIKeyBHVZBHWADGPEIY-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.39
Rot. Bonds15

About 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid

5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid (PubChem CID 68853078) has the molecular formula C22H30N4O6S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid
PubChem CID68853078
Molecular FormulaC22H30N4O6S2
Molecular Weight510.64 g/mol
Exact Mass510.16
IUPAC Name5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid
SMILESCN(CCCCC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H30N4O6S2/c1-25(13-6-5-9-22(27)28)14-12-17(16-33-18-7-3-2-4-8-18)24-20-11-10-19(34(23,31)32)15-21(20)26(29)30/h2-4,7-8,10-11,15,17,24H,5-6,9,12-14,16H2,1H3,(H,27,28)(H2,23,31,32)
InChIKeyBHVZBHWADGPEIY-UHFFFAOYSA-N
XLogP3.39
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]hexanoate
CID 91009999
N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide
CID 143645803
4-[[(2R)-1-(diethylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 91298039
4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;dihydrochloride
CID 142695734
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methyloxane-4-carboxamide
CID 171543091
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[[5-(hydroxyamino)-5-oxopentyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 74434444
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide
CID 58619460
[2-[[(2R)-4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-5-sulfamoylphenyl]-oxoazanium
CID 143778083
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid?
The IUPAC name of 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid (CID 68853078) is 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid.
What is the SMILES notation for 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid?
The canonical SMILES for 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid is CN(CCCCC(=O)O)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid?
The InChIKey is BHVZBHWADGPEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6S2/c1-25(13-6-5-9-22(27)28)14-12-17(16-33-18-7-3-2-4-8-18)24-20-11-10-19(34(23,31)32)15-21(20)26(29)30/h2-4,7-8,10-11,15,17,24H,5-6,9,12-14,16H2,1H3,(H,27,28)(H2,23,31,32).
What are the key properties of 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid?
5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid has a molecular weight of 510.64 g/mol, XLogP of 3.39, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[3-(2-nitro-4-sulfamoylanilino)-4-phenylsulfanylbutyl]amino]pentanoic acid is sourced from PubChem (CID 68853078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).