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

C30H39N3O6 — CID 44578285

IUPAC(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C30H39N3O6/c1-3-4-11-20(2)26-18-27(35)31-23(16-21-12-7-5-8-13-21)28(36)33-25(19-34)29(37)32-24(30(38)39-26)17-22-14-9-6-10-15-22/h5-10,12-15,20,23-26,34H,3-4,11,16-19H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)/t20-,23+,24+,25-,26-/m0/s1
InChIKeyHALKVOJKJUBYKR-XLWYRUSESA-N
MW537.66 g/mol
LogP2.06
Rot. Bonds9

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

(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44578285) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID44578285
Molecular FormulaC30H39N3O6
Molecular Weight537.66 g/mol
Exact Mass537.28
IUPAC Name(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C30H39N3O6/c1-3-4-11-20(2)26-18-27(35)31-23(16-21-12-7-5-8-13-21)28(36)33-25(19-34)29(37)32-24(30(38)39-26)17-22-14-9-6-10-15-22/h5-10,12-15,20,23-26,34H,3-4,11,16-19H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)/t20-,23+,24+,25-,26-/m0/s1
InChIKeyHALKVOJKJUBYKR-XLWYRUSESA-N
XLogP2.06
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-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,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 44578285) is (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is HALKVOJKJUBYKR-XLWYRUSESA-N. The full InChI is InChI=1S/C30H39N3O6/c1-3-4-11-20(2)26-18-27(35)31-23(16-21-12-7-5-8-13-21)28(36)33-25(19-34)29(37)32-24(30(38)39-26)17-22-14-9-6-10-15-22/h5-10,12-15,20,23-26,34H,3-4,11,16-19H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)/t20-,23+,24+,25-,26-/m0/s1.
What are the key properties of (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 537.66 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44578285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).