1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one

C35H66N4O3 — CID 73107984

IUPAC1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one
SMILESCCCCCCCCC=CCC1CC(=O)NCCCN(C(=O)C(C)CC)CCCCCN(C(=O)C(C)CC)CCCN1
InChIInChI=1S/C35H66N4O3/c1-6-9-10-11-12-13-14-15-17-22-32-29-33(40)37-24-21-28-39(35(42)31(5)8-3)26-19-16-18-25-38(27-20-23-36-32)34(41)30(4)7-2/h15,17,30-32,36H,6-14,16,18-29H2,1-5H3,(H,37,40)
InChIKeyBBWSMYSNDAJELT-UHFFFAOYSA-N
MW590.94 g/mol
LogP6.86
Rot. Bonds13

About 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one

1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one (PubChem CID 73107984) has the molecular formula C35H66N4O3 and a molecular weight of 590.94 g/mol. Its IUPAC name is 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one.

Molecular Properties

Compound Name1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one
PubChem CID73107984
Molecular FormulaC35H66N4O3
Molecular Weight590.94 g/mol
Exact Mass590.51
IUPAC Name1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one
SMILESCCCCCCCCC=CCC1CC(=O)NCCCN(C(=O)C(C)CC)CCCCCN(C(=O)C(C)CC)CCCN1
InChIInChI=1S/C35H66N4O3/c1-6-9-10-11-12-13-14-15-17-22-32-29-33(40)37-24-21-28-39(35(42)31(5)8-3)26-19-16-18-25-38(27-20-23-36-32)34(41)30(4)7-2/h15,17,30-32,36H,6-14,16,18-29H2,1-5H3,(H,37,40)
InChIKeyBBWSMYSNDAJELT-UHFFFAOYSA-N
XLogP6.86
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.94
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-hexadec-9-enoylazepan-2-one
CID 91367749
(Z)-N-[(4S)-2-oxoazepan-4-yl]octadec-9-enamide
CID 66909977
(E)-1-(azepan-1-yl)dec-2-en-1-one
CID 46935133
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697
8-tridecyl-1,5,9,13-tetrazacyclooctadecan-6-one;trihydrochloride
CID 10303159
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
(E)-1-(azocan-1-yl)dec-3-en-1-one
CID 71738791
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124
(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
CID 162985884
8-[16-(8-oxo-1,5,9,13-tetrazacycloheptadec-6-yl)-2-undecylhexadecyl]-1,5,9,13-tetrazacyclooctadecan-6-one
CID 129014122

Frequently Asked Questions

What is the IUPAC name of 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one?
The IUPAC name of 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one (CID 73107984) is 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one.
What is the SMILES notation for 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one?
The canonical SMILES for 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one is CCCCCCCCC=CCC1CC(=O)NCCCN(C(=O)C(C)CC)CCCCCN(C(=O)C(C)CC)CCCN1.
What is the InChIKey of 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one?
The InChIKey is BBWSMYSNDAJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N4O3/c1-6-9-10-11-12-13-14-15-17-22-32-29-33(40)37-24-21-28-39(35(42)31(5)8-3)26-19-16-18-25-38(27-20-23-36-32)34(41)30(4)7-2/h15,17,30-32,36H,6-14,16,18-29H2,1-5H3,(H,37,40).
What are the key properties of 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one?
1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one has a molecular weight of 590.94 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis(2-methylbutanoyl)-8-undec-2-enyl-1,5,9,13-tetrazacyclooctadecan-6-one is sourced from PubChem (CID 73107984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).