6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone

C31H49N3O5 — CID 163053887

IUPAC6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone
SMILESCCCCCCC(C)C1CC(=O)C(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NO1
InChIInChI=1S/C31H49N3O5/c1-7-9-10-12-15-22(6)26-19-25(35)29(36)27(20(3)4)33-30(37)24(18-23-16-13-11-14-17-23)32-31(38)28(34-39-26)21(5)8-2/h11,13-14,16-17,20-22,24,26-28,34H,7-10,12,15,18-19H2,1-6H3,(H,32,38)(H,33,37)
InChIKeyROFGCSVVNJUPFF-UHFFFAOYSA-N
MW543.75 g/mol
LogP4.31
Rot. Bonds11

About 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone

6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone (PubChem CID 163053887) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone.

Molecular Properties

Compound Name6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone
PubChem CID163053887
Molecular FormulaC31H49N3O5
Molecular Weight543.75 g/mol
Exact Mass543.37
IUPAC Name6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone
SMILESCCCCCCC(C)C1CC(=O)C(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NO1
InChIInChI=1S/C31H49N3O5/c1-7-9-10-12-15-22(6)26-19-25(35)29(36)27(20(3)4)33-30(37)24(18-23-16-13-11-14-17-23)32-31(38)28(34-39-26)21(5)8-2/h11,13-14,16-17,20-22,24,26-28,34H,7-10,12,15,18-19H2,1-6H3,(H,32,38)(H,33,37)
InChIKeyROFGCSVVNJUPFF-UHFFFAOYSA-N
XLogP4.31
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-6,9-bis[(4-hydroxyphenyl)methyl]-13-octan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 164617559
(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
(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
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
(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
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(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
(3R,6R,9R,12R,15S,18S,21R,24R,27S,30R)-3,18-dibenzyl-6,12,15,21,27,30-hexakis(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 45483926
(3S,6R,9R,12S,15S)-3-benzyl-6,9,15-tris(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 52949314
(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
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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone?
The IUPAC name of 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone (CID 163053887) is 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone.
What is the SMILES notation for 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone?
The canonical SMILES for 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone is CCCCCCC(C)C1CC(=O)C(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NO1.
What is the InChIKey of 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone?
The InChIKey is ROFGCSVVNJUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O5/c1-7-9-10-12-15-22(6)26-19-25(35)29(36)27(20(3)4)33-30(37)24(18-23-16-13-11-14-17-23)32-31(38)28(34-39-26)21(5)8-2/h11,13-14,16-17,20-22,24,26-28,34H,7-10,12,15,18-19H2,1-6H3,(H,32,38)(H,33,37).
What are the key properties of 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone?
6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone has a molecular weight of 543.75 g/mol, XLogP of 4.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-butan-2-yl-13-octan-2-yl-9-propan-2-yl-1-oxa-2,5,8-triazacyclotridecane-4,7,10,11-tetrone is sourced from PubChem (CID 163053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).