N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide

C21H36N4O4 — CID 68892574

IUPACN-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide
SMILESCC(=O)NC(CCC(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(N)CC(C)C
InChIInChI=1S/C21H36N4O4/c1-12(2)6-7-16(23-14(5)26)21(29)25-11-18(27)19-17(25)8-9-24(19)20(28)15(22)10-13(3)4/h12-13,15-17,19H,6-11,22H2,1-5H3,(H,23,26)
InChIKeyJCQTZRYFIYENIJ-UHFFFAOYSA-N
MW408.54 g/mol
LogP0.68
Rot. Bonds8

About N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide

N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide (PubChem CID 68892574) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide
PubChem CID68892574
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC NameN-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide
SMILESCC(=O)NC(CCC(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(N)CC(C)C
InChIInChI=1S/C21H36N4O4/c1-12(2)6-7-16(23-14(5)26)21(29)25-11-18(27)19-17(25)8-9-24(19)20(28)15(22)10-13(3)4/h12-13,15-17,19H,6-11,22H2,1-5H3,(H,23,26)
InChIKeyJCQTZRYFIYENIJ-UHFFFAOYSA-N
XLogP0.68
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide?
The IUPAC name of N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide (CID 68892574) is N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide?
The canonical SMILES for N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide is CC(=O)NC(CCC(C)C)C(=O)N1CC(=O)C2C1CCN2C(=O)C(N)CC(C)C.
What is the InChIKey of N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide?
The InChIKey is JCQTZRYFIYENIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-12(2)6-7-16(23-14(5)26)21(29)25-11-18(27)19-17(25)8-9-24(19)20(28)15(22)10-13(3)4/h12-13,15-17,19H,6-11,22H2,1-5H3,(H,23,26).
What are the key properties of N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide?
N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide has a molecular weight of 408.54 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 68892574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).