1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal

C28H61N5O3 — CID 154694659

IUPAC1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal
SMILESC/C=C(/C)NCCCC(NC)C(=O)N1CCCC1C(=O)NCC.CC.CC.CC(C)CCC=O.CN
InChIInChI=1S/C17H32N4O2.C6H12O.2C2H6.CH5N/c1-5-13(3)20-11-7-9-14(18-4)17(23)21-12-8-10-15(21)16(22)19-6-2;1-6(2)4-3-5-7;3*1-2/h5,14-15,18,20H,6-12H2,1-4H3,(H,19,22);5-6H,3-4H2,1-2H3;2*1-2H3;2H2,1H3/b13-5-;;;;
InChIKeyQFSXQOLNLSTIRK-ZHJJTNSQSA-N
MW515.83 g/mol
LogP4.24
Rot. Bonds12

About 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal

1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal (PubChem CID 154694659) has the molecular formula C28H61N5O3 and a molecular weight of 515.83 g/mol. Its IUPAC name is 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal.

Molecular Properties

Compound Name1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal
PubChem CID154694659
Molecular FormulaC28H61N5O3
Molecular Weight515.83 g/mol
Exact Mass515.48
IUPAC Name1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal
SMILESC/C=C(/C)NCCCC(NC)C(=O)N1CCCC1C(=O)NCC.CC.CC.CC(C)CCC=O.CN
InChIInChI=1S/C17H32N4O2.C6H12O.2C2H6.CH5N/c1-5-13(3)20-11-7-9-14(18-4)17(23)21-12-8-10-15(21)16(22)19-6-2;1-6(2)4-3-5-7;3*1-2/h5,14-15,18,20H,6-12H2,1-4H3,(H,19,22);5-6H,3-4H2,1-2H3;2*1-2H3;2H2,1H3/b13-5-;;;;
InChIKeyQFSXQOLNLSTIRK-ZHJJTNSQSA-N
XLogP4.24
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.83
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal?
The IUPAC name of 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal (CID 154694659) is 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal.
What is the SMILES notation for 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal?
The canonical SMILES for 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal is C/C=C(/C)NCCCC(NC)C(=O)N1CCCC1C(=O)NCC.CC.CC.CC(C)CCC=O.CN.
What is the InChIKey of 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal?
The InChIKey is QFSXQOLNLSTIRK-ZHJJTNSQSA-N. The full InChI is InChI=1S/C17H32N4O2.C6H12O.2C2H6.CH5N/c1-5-13(3)20-11-7-9-14(18-4)17(23)21-12-8-10-15(21)16(22)19-6-2;1-6(2)4-3-5-7;3*1-2/h5,14-15,18,20H,6-12H2,1-4H3,(H,19,22);5-6H,3-4H2,1-2H3;2*1-2H3;2H2,1H3/b13-5-;;;;.
What are the key properties of 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal?
1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal has a molecular weight of 515.83 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(Z)-but-2-en-2-yl]amino]-2-(methylamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide;ethane;methanamine;4-methylpentanal is sourced from PubChem (CID 154694659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).