5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid

C19H25N3O7S2 — CID 58835804

IUPAC5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid
SMILESCSCC(=O)NCC(CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)NC(=O)CSC
InChIInChI=1S/C19H25N3O7S2/c1-30-9-16(24)20-8-13(21-17(25)10-31-2)3-4-15(23)22-14-6-11(18(26)27)5-12(7-14)19(28)29/h5-7,13H,3-4,8-10H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)(H,28,29)
InChIKeyUZNLPWLJSGOAPS-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.13
Rot. Bonds13

About 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid

5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 58835804) has the molecular formula C19H25N3O7S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid
PubChem CID58835804
Molecular FormulaC19H25N3O7S2
Molecular Weight471.56 g/mol
Exact Mass471.11
IUPAC Name5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid
SMILESCSCC(=O)NCC(CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)NC(=O)CSC
InChIInChI=1S/C19H25N3O7S2/c1-30-9-16(24)20-8-13(21-17(25)10-31-2)3-4-15(23)22-14-6-11(18(26)27)5-12(7-14)19(28)29/h5-7,13H,3-4,8-10H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)(H,28,29)
InChIKeyUZNLPWLJSGOAPS-UHFFFAOYSA-N
XLogP1.13
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid
CID 62715097
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
5-[3-(cyclopropylamino)propanoylamino]benzene-1,3-dicarboxylic acid
CID 61160112
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
CID 63957326
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
5-[[2-(2-methoxyethylamino)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 79271306
5-(3,3-diphenylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 45428443

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid (CID 58835804) is 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid is CSCC(=O)NCC(CCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1)NC(=O)CSC.
What is the InChIKey of 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is UZNLPWLJSGOAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7S2/c1-30-9-16(24)20-8-13(21-17(25)10-31-2)3-4-15(23)22-14-6-11(18(26)27)5-12(7-14)19(28)29/h5-7,13H,3-4,8-10H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)(H,28,29).
What are the key properties of 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid?
5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 1.13, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis[(2-methylsulfanylacetyl)amino]pentanoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58835804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).