N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide

C14H26N4O3 — CID 118490369

IUPACN-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide
SMILESC/C=C(/NC(=O)C(CCC)NC)C(=O)NC(CC)C(N)=O
InChIInChI=1S/C14H26N4O3/c1-5-8-11(16-4)14(21)18-10(7-3)13(20)17-9(6-2)12(15)19/h7,9,11,16H,5-6,8H2,1-4H3,(H2,15,19)(H,17,20)(H,18,21)/b10-7+
InChIKeyXXHKNZOVDVNUOG-JXMROGBWSA-N
MW298.39 g/mol
LogP-0.23
Rot. Bonds9

About N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide

N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide (PubChem CID 118490369) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide.

Molecular Properties

Compound NameN-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide
PubChem CID118490369
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC NameN-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide
SMILESC/C=C(/NC(=O)C(CCC)NC)C(=O)NC(CC)C(N)=O
InChIInChI=1S/C14H26N4O3/c1-5-8-11(16-4)14(21)18-10(7-3)13(20)17-9(6-2)12(15)19/h7,9,11,16H,5-6,8H2,1-4H3,(H2,15,19)(H,17,20)(H,18,21)/b10-7+
InChIKeyXXHKNZOVDVNUOG-JXMROGBWSA-N
XLogP-0.23
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide?
The IUPAC name of N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide (CID 118490369) is N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide.
What is the SMILES notation for N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide?
The canonical SMILES for N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide is C/C=C(/NC(=O)C(CCC)NC)C(=O)NC(CC)C(N)=O.
What is the InChIKey of N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide?
The InChIKey is XXHKNZOVDVNUOG-JXMROGBWSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-5-8-11(16-4)14(21)18-10(7-3)13(20)17-9(6-2)12(15)19/h7,9,11,16H,5-6,8H2,1-4H3,(H2,15,19)(H,17,20)(H,18,21)/b10-7+.
What are the key properties of N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide?
N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide has a molecular weight of 298.39 g/mol, XLogP of -0.23, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(1-amino-1-oxobutan-2-yl)amino]-1-oxobut-2-en-2-yl]-2-(methylamino)pentanamide is sourced from PubChem (CID 118490369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).