2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid

C16H30N4O6 — CID 157040384

IUPAC2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid
SMILESCC(C(=O)C(N)(CCCCN)C(=O)O)C(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C16H30N4O6/c1-10(11(21)15(19,13(23)24)6-2-4-8-17)12(22)16(20,14(25)26)7-3-5-9-18/h10H,2-9,17-20H2,1H3,(H,23,24)(H,25,26)
InChIKeyZZCVIDIGOUTQIJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP-1.42
Rot. Bonds14

About 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid

2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid (PubChem CID 157040384) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid.

Molecular Properties

Compound Name2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid
PubChem CID157040384
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid
SMILESCC(C(=O)C(N)(CCCCN)C(=O)O)C(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C16H30N4O6/c1-10(11(21)15(19,13(23)24)6-2-4-8-17)12(22)16(20,14(25)26)7-3-5-9-18/h10H,2-9,17-20H2,1H3,(H,23,24)(H,25,26)
InChIKeyZZCVIDIGOUTQIJ-UHFFFAOYSA-N
XLogP-1.42
TPSA212.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 5-1.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid?
The IUPAC name of 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid (CID 157040384) is 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid.
What is the SMILES notation for 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid?
The canonical SMILES for 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid is CC(C(=O)C(N)(CCCCN)C(=O)O)C(=O)C(N)(CCCCN)C(=O)O.
What is the InChIKey of 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid?
The InChIKey is ZZCVIDIGOUTQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-10(11(21)15(19,13(23)24)6-2-4-8-17)12(22)16(20,14(25)26)7-3-5-9-18/h10H,2-9,17-20H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid?
2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid has a molecular weight of 374.44 g/mol, XLogP of -1.42, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2,6-bis(4-aminobutyl)-4-methyl-3,5-dioxoheptanedioic acid is sourced from PubChem (CID 157040384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).