N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid

C21H33F3N4O6S — CID 122185774

IUPACN-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O4S.C2HF3O2/c1-3-13-23(14-4-2)28(26,27)16-10-8-15(9-11-16)19(25)22-17(18(21)24)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H2,21,24)(H,22,25);(H,6,7)/t17-;/m0./s1
InChIKeyUBDNYGASSWMCNM-LMOVPXPDSA-N
MW526.58 g/mol
LogP1.84
Rot. Bonds13

About N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid

N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 122185774) has the molecular formula C21H33F3N4O6S and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID122185774
Molecular FormulaC21H33F3N4O6S
Molecular Weight526.58 g/mol
Exact Mass526.21
IUPAC NameN-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H32N4O4S.C2HF3O2/c1-3-13-23(14-4-2)28(26,27)16-10-8-15(9-11-16)19(25)22-17(18(21)24)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H2,21,24)(H,22,25);(H,6,7)/t17-;/m0./s1
InChIKeyUBDNYGASSWMCNM-LMOVPXPDSA-N
XLogP1.84
TPSA172.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690
N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 122185778
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 122185695
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
N-(1-amino-1-oxooctan-2-yl)-4-tert-butylbenzamide
CID 70883939
4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]benzamide
CID 51098722
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
4-(dipropylsulfamoyl)-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 43948656
N-[1-amino-6-(benzenesulfonyl)-1-oxohexan-2-yl]benzamide
CID 70019861
4-(8-aminooctyl)-N,N-dipropylbenzenesulfonamide
CID 162429714

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid (CID 122185774) is N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBDNYGASSWMCNM-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H32N4O4S.C2HF3O2/c1-3-13-23(14-4-2)28(26,27)16-10-8-15(9-11-16)19(25)22-17(18(21)24)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H2,21,24)(H,22,25);(H,6,7)/t17-;/m0./s1.
What are the key properties of N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 526.58 g/mol, XLogP of 1.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122185774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).