1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C22H38N4O6 — CID 123209482

IUPAC1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCCC(OC)C(C)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C22H38N4O6/c1-7-8-11-17(32-6)14(4)19(27)24-18(13(2)3)20(28)23-15(5)21(29)26-12-9-10-16(25-26)22(30)31/h7,13-18,25H,1,8-12H2,2-6H3,(H,23,28)(H,24,27)(H,30,31)
InChIKeyNJAFWYCJIFYQQA-UHFFFAOYSA-N
MW454.57 g/mol
LogP0.83
Rot. Bonds12

About 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123209482) has the molecular formula C22H38N4O6 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID123209482
Molecular FormulaC22H38N4O6
Molecular Weight454.57 g/mol
Exact Mass454.28
IUPAC Name1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCCC(OC)C(C)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C
InChIInChI=1S/C22H38N4O6/c1-7-8-11-17(32-6)14(4)19(27)24-18(13(2)3)20(28)23-15(5)21(29)26-12-9-10-16(25-26)22(30)31/h7,13-18,25H,1,8-12H2,2-6H3,(H,23,28)(H,24,27)(H,30,31)
InChIKeyNJAFWYCJIFYQQA-UHFFFAOYSA-N
XLogP0.83
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-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 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123209482) is 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCCC(OC)C(C)C(=O)NC(C(=O)NC(C)C(=O)N1CCCC(C(=O)O)N1)C(C)C.
What is the InChIKey of 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is NJAFWYCJIFYQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O6/c1-7-8-11-17(32-6)14(4)19(27)24-18(13(2)3)20(28)23-15(5)21(29)26-12-9-10-16(25-26)22(30)31/h7,13-18,25H,1,8-12H2,2-6H3,(H,23,28)(H,24,27)(H,30,31).
What are the key properties of 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 0.83, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-methoxy-2-methylhept-6-enoyl)amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123209482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).