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

C35H49N3O5 — CID 163048635

IUPAC(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C35H49N3O5/c1-5-7-8-11-16-25(4)30-23-31(39)36-28(21-26-17-12-9-13-18-26)33(40)37-29(22-27-19-14-10-15-20-27)34(41)38-32(24(3)6-2)35(42)43-30/h9-10,12-15,17-20,24-25,28-30,32H,5-8,11,16,21-23H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t24-,25-,28-,29-,30+,32+/m0/s1
InChIKeyWBVNIXQEIJHNJC-ZWOIWHCGSA-N
MW591.79 g/mol
LogP4.89
Rot. Bonds12

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

(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 163048635) has the molecular formula C35H49N3O5 and a molecular weight of 591.79 g/mol. Its IUPAC name is (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID163048635
Molecular FormulaC35H49N3O5
Molecular Weight591.79 g/mol
Exact Mass591.37
IUPAC Name(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C35H49N3O5/c1-5-7-8-11-16-25(4)30-23-31(39)36-28(21-26-17-12-9-13-18-26)33(40)37-29(22-27-19-14-10-15-20-27)34(41)38-32(24(3)6-2)35(42)43-30/h9-10,12-15,17-20,24-25,28-30,32H,5-8,11,16,21-23H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t24-,25-,28-,29-,30+,32+/m0/s1
InChIKeyWBVNIXQEIJHNJC-ZWOIWHCGSA-N
XLogP4.89
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.79
LogP ≤ 54.89
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,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 163048635) is (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-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](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1.
What is the InChIKey of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is WBVNIXQEIJHNJC-ZWOIWHCGSA-N. The full InChI is InChI=1S/C35H49N3O5/c1-5-7-8-11-16-25(4)30-23-31(39)36-28(21-26-17-12-9-13-18-26)33(40)37-29(22-27-19-14-10-15-20-27)34(41)38-32(24(3)6-2)35(42)43-30/h9-10,12-15,17-20,24-25,28-30,32H,5-8,11,16,21-23H2,1-4H3,(H,36,39)(H,37,40)(H,38,41)/t24-,25-,28-,29-,30+,32+/m0/s1.
What are the key properties of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 591.79 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 163048635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).