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

C30H39N3O5 — CID 44578280

IUPAC(3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-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](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C30H39N3O5/c1-4-5-12-20(2)26-19-27(34)32-24(17-22-13-8-6-9-14-22)29(36)31-21(3)28(35)33-25(30(37)38-26)18-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-26H,4-5,12,17-19H2,1-3H3,(H,31,36)(H,32,34)(H,33,35)/t20-,21+,24-,25+,26-/m0/s1
InChIKeyAMAHLTRORINZQV-WLXMOELSSA-N
MW521.66 g/mol
LogP3.09
Rot. Bonds8

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

(3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 44578280) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID44578280
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name(3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-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](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C30H39N3O5/c1-4-5-12-20(2)26-19-27(34)32-24(17-22-13-8-6-9-14-22)29(36)31-21(3)28(35)33-25(30(37)38-26)18-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-26H,4-5,12,17-19H2,1-3H3,(H,31,36)(H,32,34)(H,33,35)/t20-,21+,24-,25+,26-/m0/s1
InChIKeyAMAHLTRORINZQV-WLXMOELSSA-N
XLogP3.09
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-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,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 44578280) is (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-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](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is AMAHLTRORINZQV-WLXMOELSSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-4-5-12-20(2)26-19-27(34)32-24(17-22-13-8-6-9-14-22)29(36)31-21(3)28(35)33-25(30(37)38-26)18-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-26H,4-5,12,17-19H2,1-3H3,(H,31,36)(H,32,34)(H,33,35)/t20-,21+,24-,25+,26-/m0/s1.
What are the key properties of (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 521.66 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,13S)-3,9-dibenzyl-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 44578280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).