N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide

C18H24N6O6S2 — CID 132943204

IUPACN-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
SMILESNC(=O)CC(NC(=O)CS)C(=O)Nc1cccc(NC(=O)C(CC(N)=O)NC(=O)CS)c1
InChIInChI=1S/C18H24N6O6S2/c19-13(25)5-11(23-15(27)7-31)17(29)21-9-2-1-3-10(4-9)22-18(30)12(6-14(20)26)24-16(28)8-32/h1-4,11-12,31-32H,5-8H2,(H2,19,25)(H2,20,26)(H,21,29)(H,22,30)(H,23,27)(H,24,28)
InChIKeyIUXZDBWALCPOBH-UHFFFAOYSA-N
MW484.56 g/mol
LogP-1.86
Rot. Bonds12

About N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide

N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide (PubChem CID 132943204) has the molecular formula C18H24N6O6S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide.

Molecular Properties

Compound NameN-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
PubChem CID132943204
Molecular FormulaC18H24N6O6S2
Molecular Weight484.56 g/mol
Exact Mass484.12
IUPAC NameN-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
SMILESNC(=O)CC(NC(=O)CS)C(=O)Nc1cccc(NC(=O)C(CC(N)=O)NC(=O)CS)c1
InChIInChI=1S/C18H24N6O6S2/c19-13(25)5-11(23-15(27)7-31)17(29)21-9-2-1-3-10(4-9)22-18(30)12(6-14(20)26)24-16(28)8-32/h1-4,11-12,31-32H,5-8H2,(H2,19,25)(H2,20,26)(H,21,29)(H,22,30)(H,23,27)(H,24,28)
InChIKeyIUXZDBWALCPOBH-UHFFFAOYSA-N
XLogP-1.86
TPSA202.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 5-1.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide with MolForge

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Related Compounds

3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
CID 132943201
(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
CID 172713151
4-methyl-2-(3-methylbutanoylamino)-N-[3-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]pentanamide
CID 74926917
N-(3-acetamidophenyl)-2-aminobutanediamide
CID 60847053
N-(3-acetamidophenyl)-2-sulfanylacetamide
CID 60650093
N-(3-anilinophenyl)-2-sulfanylacetamide
CID 164884048
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 46882333
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
3-amino-N-[3-(carbamoylamino)phenyl]-2-methylpropanamide
CID 62670686
2-methylpropyl N-[4-amino-1-(3,4-dimethylanilino)-1,4-dioxobutan-2-yl]carbamate
CID 3127214
phenyl N-[(2S)-4-amino-1,4-dioxo-1-(4-phenylanilino)butan-2-yl]carbamate
CID 126007670
2-amino-N-(3-ethylphenyl)butanediamide
CID 54928255

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide?
The IUPAC name of N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide (CID 132943204) is N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide.
What is the SMILES notation for N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide?
The canonical SMILES for N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide is NC(=O)CC(NC(=O)CS)C(=O)Nc1cccc(NC(=O)C(CC(N)=O)NC(=O)CS)c1.
What is the InChIKey of N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide?
The InChIKey is IUXZDBWALCPOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6S2/c19-13(25)5-11(23-15(27)7-31)17(29)21-9-2-1-3-10(4-9)22-18(30)12(6-14(20)26)24-16(28)8-32/h1-4,11-12,31-32H,5-8H2,(H2,19,25)(H2,20,26)(H,21,29)(H,22,30)(H,23,27)(H,24,28).
What are the key properties of N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide?
N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide has a molecular weight of 484.56 g/mol, XLogP of -1.86, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide is sourced from PubChem (CID 132943204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).