3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

C26H47N3O5 — CID 163160835

IUPAC3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCC1CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1
InChIInChI=1S/C26H47N3O5/c1-8-9-10-11-19-15-23(30)27-20(12-16(2)3)24(31)28-21(13-17(4)5)25(32)29-22(14-18(6)7)26(33)34-19/h16-22H,8-15H2,1-7H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyQXKXHOSRJREABJ-UHFFFAOYSA-N
MW481.68 g/mol
LogP3.47
Rot. Bonds10

About 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 163160835) has the molecular formula C26H47N3O5 and a molecular weight of 481.68 g/mol. Its IUPAC name is 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID163160835
Molecular FormulaC26H47N3O5
Molecular Weight481.68 g/mol
Exact Mass481.35
IUPAC Name3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCC1CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1
InChIInChI=1S/C26H47N3O5/c1-8-9-10-11-19-15-23(30)27-20(12-16(2)3)24(31)28-21(13-17(4)5)25(32)29-22(14-18(6)7)26(33)34-19/h16-22H,8-15H2,1-7H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyQXKXHOSRJREABJ-UHFFFAOYSA-N
XLogP3.47
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.68
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 75603886
2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid
CID 11803366
7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
CID 175313276
trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
CID 24850248
3-[(9S,12S,18S,21R)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,12,15,18-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 139584283
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479
3-[(3S,6S,9S,12S,16R)-16-[(6R,8R)-6,8-dimethyldecyl]-6,9,12-tris(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]propanoic acid
CID 162815765
(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 139700048
3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 10328674
3-[9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 74957717
3-[(3S,6R,9S,12S,15R,18S,21S)-9-(carboxymethyl)-25-(8-methylnonyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 10260417
2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
CID 177393230

Frequently Asked Questions

What is the IUPAC name of 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 163160835) is 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCCCC1CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1.
What is the InChIKey of 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is QXKXHOSRJREABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O5/c1-8-9-10-11-19-15-23(30)27-20(12-16(2)3)24(31)28-21(13-17(4)5)25(32)29-22(14-18(6)7)26(33)34-19/h16-22H,8-15H2,1-7H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 481.68 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 163160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).