1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine

C20H39N5O4 — CID 166075964

IUPAC1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine
SMILESC=C(C)NCC(C=O)NC(=O)C1CCCN1C(=O)C(C)CC(N)=O.CC.CNC
InChIInChI=1S/C16H26N4O4.C2H7N.C2H6/c1-10(2)18-8-12(9-21)19-15(23)13-5-4-6-20(13)16(24)11(3)7-14(17)22;1-3-2;1-2/h9,11-13,18H,1,4-8H2,2-3H3,(H2,17,22)(H,19,23);3H,1-2H3;1-2H3
InChIKeyFLHWGMKDJHPMAG-UHFFFAOYSA-N
MW413.56 g/mol
LogP0.16
Rot. Bonds9

About 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine

1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine (PubChem CID 166075964) has the molecular formula C20H39N5O4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine.

Molecular Properties

Compound Name1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine
PubChem CID166075964
Molecular FormulaC20H39N5O4
Molecular Weight413.56 g/mol
Exact Mass413.30
IUPAC Name1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine
SMILESC=C(C)NCC(C=O)NC(=O)C1CCCN1C(=O)C(C)CC(N)=O.CC.CNC
InChIInChI=1S/C16H26N4O4.C2H7N.C2H6/c1-10(2)18-8-12(9-21)19-15(23)13-5-4-6-20(13)16(24)11(3)7-14(17)22;1-3-2;1-2/h9,11-13,18H,1,4-8H2,2-3H3,(H2,17,22)(H,19,23);3H,1-2H3;1-2H3
InChIKeyFLHWGMKDJHPMAG-UHFFFAOYSA-N
XLogP0.16
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine?
The IUPAC name of 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine (CID 166075964) is 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine.
What is the SMILES notation for 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine?
The canonical SMILES for 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine is C=C(C)NCC(C=O)NC(=O)C1CCCN1C(=O)C(C)CC(N)=O.CC.CNC.
What is the InChIKey of 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine?
The InChIKey is FLHWGMKDJHPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4.C2H7N.C2H6/c1-10(2)18-8-12(9-21)19-15(23)13-5-4-6-20(13)16(24)11(3)7-14(17)22;1-3-2;1-2/h9,11-13,18H,1,4-8H2,2-3H3,(H2,17,22)(H,19,23);3H,1-2H3;1-2H3.
What are the key properties of 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine?
1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine has a molecular weight of 413.56 g/mol, XLogP of 0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methyl-4-oxobutanoyl)-N-[1-oxo-3-(prop-1-en-2-ylamino)propan-2-yl]pyrrolidine-2-carboxamide;ethane;N-methylmethanamine is sourced from PubChem (CID 166075964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).