5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

C28H41NO4 — CID 5322210

IUPAC5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCC(C)CN1C(=O)C2C3CC4C5(C)CCCC(C)(C(=O)O)C5CCC4(C=C3C(C)C)C2C1=O
InChIInChI=1S/C28H41NO4/c1-15(2)14-29-23(30)21-17-12-20-26(5)9-7-10-27(6,25(32)33)19(26)8-11-28(20,22(21)24(29)31)13-18(17)16(3)4/h13,15-17,19-22H,7-12,14H2,1-6H3,(H,32,33)
InChIKeyHCUZUDCUYXGFKA-UHFFFAOYSA-N
MW455.64 g/mol
LogP5.15
Rot. Bonds4

About 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (PubChem CID 5322210) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.

Molecular Properties

Compound Name5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
PubChem CID5322210
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
SMILESCC(C)CN1C(=O)C2C3CC4C5(C)CCCC(C)(C(=O)O)C5CCC4(C=C3C(C)C)C2C1=O
InChIInChI=1S/C28H41NO4/c1-15(2)14-29-23(30)21-17-12-20-26(5)9-7-10-27(6,25(32)33)19(26)8-11-28(20,22(21)24(29)31)13-18(17)16(3)4/h13,15-17,19-22H,7-12,14H2,1-6H3,(H,32,33)
InChIKeyHCUZUDCUYXGFKA-UHFFFAOYSA-N
XLogP5.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The IUPAC name of 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid (CID 5322210) is 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid.
What is the SMILES notation for 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The canonical SMILES for 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is CC(C)CN1C(=O)C2C3CC4C5(C)CCCC(C)(C(=O)O)C5CCC4(C=C3C(C)C)C2C1=O.
What is the InChIKey of 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
The InChIKey is HCUZUDCUYXGFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4/c1-15(2)14-29-23(30)21-17-12-20-26(5)9-7-10-27(6,25(32)33)19(26)8-11-28(20,22(21)24(29)31)13-18(17)16(3)4/h13,15-17,19-22H,7-12,14H2,1-6H3,(H,32,33).
What are the key properties of 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid?
5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid has a molecular weight of 455.64 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid is sourced from PubChem (CID 5322210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).