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

C54H106N8O7 — CID 25144292

IUPAC6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C54H106N8O7/c1-2-3-4-5-6-9-14-19-24-38-49(63)60-46(35-27-30-41-55)52(66)58-44-33-22-17-12-7-10-15-20-25-39-50(64)61-47(36-28-31-42-56)53(67)59-45-34-23-18-13-8-11-16-21-26-40-51(65)62-48(54(68)69)37-29-32-43-57/h46-48H,2-45,55-57H2,1H3,(H,58,66)(H,59,67)(H,60,63)(H,61,64)(H,62,65)(H,68,69)
InChIKeyAOUNZXYVRMKWEP-UHFFFAOYSA-N
MW979.49 g/mol
LogP8.87
Rot. Bonds52

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

6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid (PubChem CID 25144292) has the molecular formula C54H106N8O7 and a molecular weight of 979.49 g/mol. Its IUPAC name is 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid
PubChem CID25144292
Molecular FormulaC54H106N8O7
Molecular Weight979.49 g/mol
Exact Mass978.82
IUPAC Name6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C54H106N8O7/c1-2-3-4-5-6-9-14-19-24-38-49(63)60-46(35-27-30-41-55)52(66)58-44-33-22-17-12-7-10-15-20-25-39-50(64)61-47(36-28-31-42-56)53(67)59-45-34-23-18-13-8-11-16-21-26-40-51(65)62-48(54(68)69)37-29-32-43-57/h46-48H,2-45,55-57H2,1H3,(H,58,66)(H,59,67)(H,60,63)(H,61,64)(H,62,65)(H,68,69)
InChIKeyAOUNZXYVRMKWEP-UHFFFAOYSA-N
XLogP8.87
TPSA260.86 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.49
LogP ≤ 58.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid (CID 25144292) is 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid is CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)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-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid?
The InChIKey is AOUNZXYVRMKWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106N8O7/c1-2-3-4-5-6-9-14-19-24-38-49(63)60-46(35-27-30-41-55)52(66)58-44-33-22-17-12-7-10-15-20-25-39-50(64)61-47(36-28-31-42-56)53(67)59-45-34-23-18-13-8-11-16-21-26-40-51(65)62-48(54(68)69)37-29-32-43-57/h46-48H,2-45,55-57H2,1H3,(H,58,66)(H,59,67)(H,60,63)(H,61,64)(H,62,65)(H,68,69).
What are the key properties of 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid?
6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid has a molecular weight of 979.49 g/mol, XLogP of 8.87, 52 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[12-[[6-amino-2-[12-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]dodecanoylamino]hexanoyl]amino]dodecanoylamino]hexanoic acid is sourced from PubChem (CID 25144292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).