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'}

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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).