6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide

C16H24N2O4 — CID 70810887

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
SMILESCC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-11(2)16(12(3)19)17-13(20)7-5-4-6-10-18-14(21)8-9-15(18)22/h8-9,11,16H,4-7,10H2,1-3H3,(H,17,20)/t16-/m0/s1
InChIKeyKIIIRKYLQVKESE-INIZCTEOSA-N
MW308.38 g/mol
LogP1.20
Rot. Bonds9

About 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide (PubChem CID 70810887) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
PubChem CID70810887
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide
SMILESCC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H24N2O4/c1-11(2)16(12(3)19)17-13(20)7-5-4-6-10-18-14(21)8-9-15(18)22/h8-9,11,16H,4-7,10H2,1-3H3,(H,17,20)/t16-/m0/s1
InChIKeyKIIIRKYLQVKESE-INIZCTEOSA-N
XLogP1.20
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide (CID 70810887) is 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide is CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
The InChIKey is KIIIRKYLQVKESE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)16(12(3)19)17-13(20)7-5-4-6-10-18-14(21)8-9-15(18)22/h8-9,11,16H,4-7,10H2,1-3H3,(H,17,20)/t16-/m0/s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide has a molecular weight of 308.38 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(3S)-2-methyl-4-oxopentan-3-yl]hexanamide is sourced from PubChem (CID 70810887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).