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

C36H71N5O5 — CID 25144293

IUPAC6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C36H71N5O5/c1-2-3-4-5-6-8-11-14-17-26-33(42)40-31(24-19-21-28-37)35(44)39-30-23-16-13-10-7-9-12-15-18-27-34(43)41-32(36(45)46)25-20-22-29-38/h31-32H,2-30,37-38H2,1H3,(H,39,44)(H,40,42)(H,41,43)(H,45,46)
InChIKeyMTDIHZLVQFQPSJ-UHFFFAOYSA-N
MW653.99 g/mol
LogP6.24
Rot. Bonds34

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

6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid (PubChem CID 25144293) has the molecular formula C36H71N5O5 and a molecular weight of 653.99 g/mol. Its IUPAC name is 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid
PubChem CID25144293
Molecular FormulaC36H71N5O5
Molecular Weight653.99 g/mol
Exact Mass653.55
IUPAC Name6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C36H71N5O5/c1-2-3-4-5-6-8-11-14-17-26-33(42)40-31(24-19-21-28-37)35(44)39-30-23-16-13-10-7-9-12-15-18-27-34(43)41-32(36(45)46)25-20-22-29-38/h31-32H,2-30,37-38H2,1H3,(H,39,44)(H,40,42)(H,41,43)(H,45,46)
InChIKeyMTDIHZLVQFQPSJ-UHFFFAOYSA-N
XLogP6.24
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.99
LogP ≤ 56.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid (CID 25144293) is 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid is CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
The InChIKey is MTDIHZLVQFQPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N5O5/c1-2-3-4-5-6-8-11-14-17-26-33(42)40-31(24-19-21-28-37)35(44)39-30-23-16-13-10-7-9-12-15-18-27-34(43)41-32(36(45)46)25-20-22-29-38/h31-32H,2-30,37-38H2,1H3,(H,39,44)(H,40,42)(H,41,43)(H,45,46).
What are the key properties of 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid?
6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid has a molecular weight of 653.99 g/mol, XLogP of 6.24, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoic acid is sourced from PubChem (CID 25144293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).