2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid

C13H20N4O4S — CID 158539049

IUPAC2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCSC1=CC(=O)N(CCCCCC(N=C(N)N)C(=O)O)C1=O
InChIInChI=1S/C13H20N4O4S/c1-22-9-7-10(18)17(11(9)19)6-4-2-3-5-8(12(20)21)16-13(14)15/h7-8H,2-6H2,1H3,(H,20,21)(H4,14,15,16)
InChIKeyJWQGUAJDJZYSGY-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.11
Rot. Bonds9

About 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid

2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid (PubChem CID 158539049) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid
PubChem CID158539049
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid
SMILESCSC1=CC(=O)N(CCCCCC(N=C(N)N)C(=O)O)C1=O
InChIInChI=1S/C13H20N4O4S/c1-22-9-7-10(18)17(11(9)19)6-4-2-3-5-8(12(20)21)16-13(14)15/h7-8H,2-6H2,1H3,(H,20,21)(H4,14,15,16)
InChIKeyJWQGUAJDJZYSGY-UHFFFAOYSA-N
XLogP-0.11
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrol-1-yl) 2-(diaminomethylideneamino)decanoate
CID 174690202
2-methoxyethyl N-[2-[2-[2-[4-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 58290226
CID 174012779
CID 174012779
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
6-amino-2-(1-aminoethylideneamino)hexanoic acid
CID 18322413
2-(diaminomethylideneamino)butanoic acid;sulfuric acid
CID 175193978
2-[[amino(dimethylamino)methylidene]amino]heptadecanoic acid
CID 87851656
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
(2R)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 10513406
(2R)-5-amino-2-(1-aminoethylideneamino)pentanoic acid
CID 87169114
6-(2,5-dioxopyrrol-1-yl)-2-methylhexanamide
CID 68727226
3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The IUPAC name of 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid (CID 158539049) is 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid is CSC1=CC(=O)N(CCCCCC(N=C(N)N)C(=O)O)C1=O.
What is the InChIKey of 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
The InChIKey is JWQGUAJDJZYSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-22-9-7-10(18)17(11(9)19)6-4-2-3-5-8(12(20)21)16-13(14)15/h7-8H,2-6H2,1H3,(H,20,21)(H4,14,15,16).
What are the key properties of 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid?
2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid has a molecular weight of 328.39 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-7-(3-methylsulfanyl-2,5-dioxopyrrol-1-yl)heptanoic acid is sourced from PubChem (CID 158539049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).