6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid

C36H72N6O5 — CID 25144158

IUPAC6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid
SMILESNCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C36H72N6O5/c37-27-19-13-9-5-1-3-7-11-15-25-33(43)41-31(23-17-20-28-38)35(45)40-30-22-14-10-6-2-4-8-12-16-26-34(44)42-32(36(46)47)24-18-21-29-39/h31-32H,1-30,37-39H2,(H,40,45)(H,41,43)(H,42,44)(H,46,47)
InChIKeyMSXNAHUJOQPUND-UHFFFAOYSA-N
MW669.01 g/mol
LogP5.18
Rot. Bonds35

About 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid

6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid (PubChem CID 25144158) has the molecular formula C36H72N6O5 and a molecular weight of 669.01 g/mol. Its IUPAC name is 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid
PubChem CID25144158
Molecular FormulaC36H72N6O5
Molecular Weight669.01 g/mol
Exact Mass668.56
IUPAC Name6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid
SMILESNCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C36H72N6O5/c37-27-19-13-9-5-1-3-7-11-15-25-33(43)41-31(23-17-20-28-38)35(45)40-30-22-14-10-6-2-4-8-12-16-26-34(44)42-32(36(46)47)24-18-21-29-39/h31-32H,1-30,37-39H2,(H,40,45)(H,41,43)(H,42,44)(H,46,47)
InChIKeyMSXNAHUJOQPUND-UHFFFAOYSA-N
XLogP5.18
TPSA202.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.01
LogP ≤ 55.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid (CID 25144158) is 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid is NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
The InChIKey is MSXNAHUJOQPUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N6O5/c37-27-19-13-9-5-1-3-7-11-15-25-33(43)41-31(23-17-20-28-38)35(45)40-30-22-14-10-6-2-4-8-12-16-26-34(44)42-32(36(46)47)24-18-21-29-39/h31-32H,1-30,37-39H2,(H,40,45)(H,41,43)(H,42,44)(H,46,47).
What are the key properties of 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid has a molecular weight of 669.01 g/mol, XLogP of 5.18, 35 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[12-[[6-amino-2-(12-aminododecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid is sourced from PubChem (CID 25144158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).