(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C26H50N6O4 — CID 10529723

IUPAC(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1
InChIInChI=1S/C26H50N6O4/c1-2-3-4-5-6-7-8-13-20-18-23(33)29-19-24(34)31-21(14-9-11-16-27)26(36)32-22(25(35)30-20)15-10-12-17-28/h20-22H,2-19,27-28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t20-,21+,22+/m1/s1
InChIKeyWRUQSYPDLGXRRU-FSSWDIPSSA-N
MW510.72 g/mol
LogP1.36
Rot. Bonds16

About (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10529723) has the molecular formula C26H50N6O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID10529723
Molecular FormulaC26H50N6O4
Molecular Weight510.72 g/mol
Exact Mass510.39
IUPAC Name(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1
InChIInChI=1S/C26H50N6O4/c1-2-3-4-5-6-7-8-13-20-18-23(33)29-19-24(34)31-21(14-9-11-16-27)26(36)32-22(25(35)30-20)15-10-12-17-28/h20-22H,2-19,27-28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t20-,21+,22+/m1/s1
InChIKeyWRUQSYPDLGXRRU-FSSWDIPSSA-N
XLogP1.36
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 51.36
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 (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 10529723) is (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1.
What is the InChIKey of (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is WRUQSYPDLGXRRU-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H50N6O4/c1-2-3-4-5-6-7-8-13-20-18-23(33)29-19-24(34)31-21(14-9-11-16-27)26(36)32-22(25(35)30-20)15-10-12-17-28/h20-22H,2-19,27-28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t20-,21+,22+/m1/s1.
What are the key properties of (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 510.72 g/mol, XLogP of 1.36, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10529723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).