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

C34H41N3O5 — CID 46240350

IUPAC(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@H]1CC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C34H41N3O5/c1-4-5-11-22(2)30-21-31(38)36-28(20-25-16-17-26-14-9-10-15-27(26)18-25)33(40)35-23(3)32(39)37-29(34(41)42-30)19-24-12-7-6-8-13-24/h6-10,12-18,22-23,28-30H,4-5,11,19-21H2,1-3H3,(H,35,40)(H,36,38)(H,37,39)/t22-,23-,28+,29+,30+/m0/s1
InChIKeyIMHIOPVVMYZODD-DJJUAZAJSA-N
MW571.72 g/mol
LogP4.24
Rot. Bonds8

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

(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 46240350) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID46240350
Molecular FormulaC34H41N3O5
Molecular Weight571.72 g/mol
Exact Mass571.30
IUPAC Name(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@H]1CC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C34H41N3O5/c1-4-5-11-22(2)30-21-31(38)36-28(20-25-16-17-26-14-9-10-15-27(26)18-25)33(40)35-23(3)32(39)37-29(34(41)42-30)19-24-12-7-6-8-13-24/h6-10,12-18,22-23,28-30H,4-5,11,19-21H2,1-3H3,(H,35,40)(H,36,38)(H,37,39)/t22-,23-,28+,29+,30+/m0/s1
InChIKeyIMHIOPVVMYZODD-DJJUAZAJSA-N
XLogP4.24
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-butan-2-yl-13-hexan-2-yl-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11489547
(6S,9S,13S)-9-benzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 177404441
(3R,6S,9R,13R)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240453
(3S,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-(1H-indol-3-ylmethyl)-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 70881974
(3R,6S,9S,13S)-9-[(4-bromophenyl)methyl]-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11649839
(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone
CID 159046376
(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578337
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 163082190
(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 146682068
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11670637
2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide
CID 44578340
2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid
CID 46241911

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 46240350) is (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCC[C@H](C)[C@H]1CC(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is IMHIOPVVMYZODD-DJJUAZAJSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-4-5-11-22(2)30-21-31(38)36-28(20-25-16-17-26-14-9-10-15-27(26)18-25)33(40)35-23(3)32(39)37-29(34(41)42-30)19-24-12-7-6-8-13-24/h6-10,12-18,22-23,28-30H,4-5,11,19-21H2,1-3H3,(H,35,40)(H,36,38)(H,37,39)/t22-,23-,28+,29+,30+/m0/s1.
What are the key properties of (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 571.72 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 46240350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).