1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C22H34N4O4 — CID 51136279

IUPAC1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESC/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C
InChIInChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25(5)19(15(2)3)21(29)24-16(4)22(30)26-14-11-12-17(26)20(23)28/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H2,23,28)(H,24,29)/b7-6+,9-8+,13-10+
InChIKeyFADHJFXHKLXQOJ-NRWMFWRASA-N
MW418.54 g/mol
LogP1.14
Rot. Bonds9

About 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 51136279) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID51136279
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESC/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C
InChIInChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25(5)19(15(2)3)21(29)24-16(4)22(30)26-14-11-12-17(26)20(23)28/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H2,23,28)(H,24,29)/b7-6+,9-8+,13-10+
InChIKeyFADHJFXHKLXQOJ-NRWMFWRASA-N
XLogP1.14
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 51136279) is 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C.
What is the InChIKey of 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FADHJFXHKLXQOJ-NRWMFWRASA-N. The full InChI is InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25(5)19(15(2)3)21(29)24-16(4)22(30)26-14-11-12-17(26)20(23)28/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H2,23,28)(H,24,29)/b7-6+,9-8+,13-10+.
What are the key properties of 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-methyl-2-[methyl-[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51136279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).