(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C28H53N5O5 — CID 10626254

IUPAC(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCC[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1O
InChIInChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-15-20-24(35)27(38)30-19-23(34)31-21(16-13-14-17-29)25(36)33-22(26(37)32-20)18-28(2,3)4/h20-22,24,35H,5-19,29H2,1-4H3,(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t20-,21+,22+,24-/m1/s1
InChIKeyLQOIIHFGOWJFRU-HOUBMWHVSA-N
MW539.76 g/mol
LogP2.03
Rot. Bonds14

About (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10626254) has the molecular formula C28H53N5O5 and a molecular weight of 539.76 g/mol. Its IUPAC name is (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID10626254
Molecular FormulaC28H53N5O5
Molecular Weight539.76 g/mol
Exact Mass539.40
IUPAC Name(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCC[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1O
InChIInChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-15-20-24(35)27(38)30-19-23(34)31-21(16-13-14-17-29)25(36)33-22(26(37)32-20)18-28(2,3)4/h20-22,24,35H,5-19,29H2,1-4H3,(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t20-,21+,22+,24-/m1/s1
InChIKeyLQOIIHFGOWJFRU-HOUBMWHVSA-N
XLogP2.03
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 10626254) is (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCCCCCCCCC[C@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1O.
What is the InChIKey of (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is LQOIIHFGOWJFRU-HOUBMWHVSA-N. The full InChI is InChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-15-20-24(35)27(38)30-19-23(34)31-21(16-13-14-17-29)25(36)33-22(26(37)32-20)18-28(2,3)4/h20-22,24,35H,5-19,29H2,1-4H3,(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t20-,21+,22+,24-/m1/s1.
What are the key properties of (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 539.76 g/mol, XLogP of 2.03, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10626254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).