1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide

C20H29N3O5 — CID 157367786

IUPAC1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide
SMILESCCC(C=O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C1C=CC(OC)=CC1
InChIInChI=1S/C20H29N3O5/c1-4-15(12-24)22-19(26)17-6-5-11-23(17)20(27)13(2)21-18(25)14-7-9-16(28-3)10-8-14/h7,9-10,12-15,17H,4-6,8,11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyBJJXIKLPAVSKNY-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.68
Rot. Bonds8

About 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide

1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 157367786) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide
PubChem CID157367786
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide
SMILESCCC(C=O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C1C=CC(OC)=CC1
InChIInChI=1S/C20H29N3O5/c1-4-15(12-24)22-19(26)17-6-5-11-23(17)20(27)13(2)21-18(25)14-7-9-16(28-3)10-8-14/h7,9-10,12-15,17H,4-6,8,11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyBJJXIKLPAVSKNY-UHFFFAOYSA-N
XLogP0.68
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide 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 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide (CID 157367786) is 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide is CCC(C=O)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C1C=CC(OC)=CC1.
What is the InChIKey of 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is BJJXIKLPAVSKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-15(12-24)22-19(26)17-6-5-11-23(17)20(27)13(2)21-18(25)14-7-9-16(28-3)10-8-14/h7,9-10,12-15,17H,4-6,8,11H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide?
1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157367786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).