(3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

C25H45N3O5 — CID 139585070

IUPAC(3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIInChI=1S/C25H45N3O5/c1-8-9-10-11-12-17(6)20-14-21(29)28-22(16(4)5)24(31)26-18(7)23(30)27-19(13-15(2)3)25(32)33-20/h15-20,22H,8-14H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,18-,19+,20-,22-/m0/s1
InChIKeyURWKWOOBBPTCLZ-OTVISBKVSA-N
MW467.65 g/mol
LogP3.08
Rot. Bonds9

About (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

(3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 139585070) has the molecular formula C25H45N3O5 and a molecular weight of 467.65 g/mol. Its IUPAC name is (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID139585070
Molecular FormulaC25H45N3O5
Molecular Weight467.65 g/mol
Exact Mass467.34
IUPAC Name(3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIInChI=1S/C25H45N3O5/c1-8-9-10-11-12-17(6)20-14-21(29)28-22(16(4)5)24(31)26-18(7)23(30)27-19(13-15(2)3)25(32)33-20/h15-20,22H,8-14H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,18-,19+,20-,22-/m0/s1
InChIKeyURWKWOOBBPTCLZ-OTVISBKVSA-N
XLogP3.08
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 139585070) is (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1.
What is the InChIKey of (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is URWKWOOBBPTCLZ-OTVISBKVSA-N. The full InChI is InChI=1S/C25H45N3O5/c1-8-9-10-11-12-17(6)20-14-21(29)28-22(16(4)5)24(31)26-18(7)23(30)27-19(13-15(2)3)25(32)33-20/h15-20,22H,8-14H2,1-7H3,(H,26,31)(H,27,30)(H,28,29)/t17-,18-,19+,20-,22-/m0/s1.
What are the key properties of (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 467.65 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,13S)-6-methyl-3-(2-methylpropyl)-13-[(2S)-octan-2-yl]-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 139585070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).