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

C26H49N5O4 — CID 10530284

IUPAC(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-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](CC(C)C)C(=O)N1
InChIInChI=1S/C26H49N5O4/c1-4-5-6-7-8-9-10-13-20-17-23(32)28-18-24(33)30-21(14-11-12-15-27)25(34)31-22(16-19(2)3)26(35)29-20/h19-22H,4-18,27H2,1-3H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t20-,21+,22+/m1/s1
InChIKeyNYLNGJMBVNJETD-FSSWDIPSSA-N
MW495.71 g/mol
LogP2.28
Rot. Bonds14

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

(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10530284) has the molecular formula C26H49N5O4 and a molecular weight of 495.71 g/mol. Its IUPAC name is (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID10530284
Molecular FormulaC26H49N5O4
Molecular Weight495.71 g/mol
Exact Mass495.38
IUPAC Name(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-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](CC(C)C)C(=O)N1
InChIInChI=1S/C26H49N5O4/c1-4-5-6-7-8-9-10-13-20-17-23(32)28-18-24(33)30-21(14-11-12-15-27)25(34)31-22(16-19(2)3)26(35)29-20/h19-22H,4-18,27H2,1-3H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t20-,21+,22+/m1/s1
InChIKeyNYLNGJMBVNJETD-FSSWDIPSSA-N
XLogP2.28
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(S)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 9916009
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N-[[(3S)-3-tert-butyl-2,5-dioxo-1,4-diazacyclopentadec-6-yl]methyl]-N-hydroxyformamide
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N,N'-(iminodiethylene)bis(isononan-1-amide)
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CID 11199948
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cycloheptanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 10530284) is (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-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](CC(C)C)C(=O)N1.
What is the InChIKey of (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is NYLNGJMBVNJETD-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H49N5O4/c1-4-5-6-7-8-9-10-13-20-17-23(32)28-18-24(33)30-21(14-11-12-15-27)25(34)31-22(16-19(2)3)26(35)29-20/h19-22H,4-18,27H2,1-3H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t20-,21+,22+/m1/s1.
What are the key properties of (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 495.71 g/mol, XLogP of 2.28, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10530284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).