2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid

C17H26N6O6S — CID 20579617

IUPAC2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
SMILESNC(N)=NCCCC(=O)NCCC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H26N6O6S/c18-17(19)21-9-4-7-14(24)20-10-8-15(25)22-11-13(16(26)27)23-30(28,29)12-5-2-1-3-6-12/h1-3,5-6,13,23H,4,7-11H2,(H,20,24)(H,22,25)(H,26,27)(H4,18,19,21)
InChIKeyZRYJRQJHPCPRDH-UHFFFAOYSA-N
MW442.50 g/mol
LogP-1.91
Rot. Bonds13

About 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid

2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid (PubChem CID 20579617) has the molecular formula C17H26N6O6S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
PubChem CID20579617
Molecular FormulaC17H26N6O6S
Molecular Weight442.50 g/mol
Exact Mass442.16
IUPAC Name2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
SMILESNC(N)=NCCCC(=O)NCCC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H26N6O6S/c18-17(19)21-9-4-7-14(24)20-10-8-15(25)22-11-13(16(26)27)23-30(28,29)12-5-2-1-3-6-12/h1-3,5-6,13,23H,4,7-11H2,(H,20,24)(H,22,25)(H,26,27)(H4,18,19,21)
InChIKeyZRYJRQJHPCPRDH-UHFFFAOYSA-N
XLogP-1.91
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 5-1.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid (CID 20579617) is 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid is NC(N)=NCCCC(=O)NCCC(=O)NCC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid?
The InChIKey is ZRYJRQJHPCPRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O6S/c18-17(19)21-9-4-7-14(24)20-10-8-15(25)22-11-13(16(26)27)23-30(28,29)12-5-2-1-3-6-12/h1-3,5-6,13,23H,4,7-11H2,(H,20,24)(H,22,25)(H,26,27)(H4,18,19,21).
What are the key properties of 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid?
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid has a molecular weight of 442.50 g/mol, XLogP of -1.91, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 20579617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).