(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid

C24H32N2O4 — CID 71761447

IUPAC(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid
SMILESC=C[C@@H](C#CC#C[C@@H](CCCCCCCCC)NC(=O)c1cc(C)on1)CC(=O)O
InChIInChI=1S/C24H32N2O4/c1-4-6-7-8-9-10-11-15-21(25-24(29)22-17-19(3)30-26-22)16-13-12-14-20(5-2)18-23(27)28/h5,17,20-21H,2,4,6-11,15,18H2,1,3H3,(H,25,29)(H,27,28)/t20-,21+/m0/s1
InChIKeyMVAHJCCUIMNECW-LEWJYISDSA-N
MW412.53 g/mol
LogP4.51
Rot. Bonds13

About (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid

(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid (PubChem CID 71761447) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid.

Molecular Properties

Compound Name(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid
PubChem CID71761447
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid
SMILESC=C[C@@H](C#CC#C[C@@H](CCCCCCCCC)NC(=O)c1cc(C)on1)CC(=O)O
InChIInChI=1S/C24H32N2O4/c1-4-6-7-8-9-10-11-15-21(25-24(29)22-17-19(3)30-26-22)16-13-12-14-20(5-2)18-23(27)28/h5,17,20-21H,2,4,6-11,15,18H2,1,3H3,(H,25,29)(H,27,28)/t20-,21+/m0/s1
InChIKeyMVAHJCCUIMNECW-LEWJYISDSA-N
XLogP4.51
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic 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 (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid?
The IUPAC name of (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid (CID 71761447) is (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid.
What is the SMILES notation for (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid?
The canonical SMILES for (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid is C=C[C@@H](C#CC#C[C@@H](CCCCCCCCC)NC(=O)c1cc(C)on1)CC(=O)O.
What is the InChIKey of (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid?
The InChIKey is MVAHJCCUIMNECW-LEWJYISDSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-4-6-7-8-9-10-11-15-21(25-24(29)22-17-19(3)30-26-22)16-13-12-14-20(5-2)18-23(27)28/h5,17,20-21H,2,4,6-11,15,18H2,1,3H3,(H,25,29)(H,27,28)/t20-,21+/m0/s1.
What are the key properties of (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid?
(3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid has a molecular weight of 412.53 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-3-ethenyl-8-[(5-methyl-1,2-oxazole-3-carbonyl)amino]heptadeca-4,6-diynoic acid is sourced from PubChem (CID 71761447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).