1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione

C16H26N2O3 — CID 145135132

IUPAC1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione
SMILESCC(=O)[C@H](CNCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)14(13(3)19)11-17-9-5-4-6-10-18-15(20)7-8-16(18)21/h7-8,12,14,17H,4-6,9-11H2,1-3H3/t14-/m1/s1
InChIKeyHVGDXSBXAPQLIR-CQSZACIVSA-N
MW294.39 g/mol
LogP1.53
Rot. Bonds10

About 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione

1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione (PubChem CID 145135132) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione
PubChem CID145135132
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione
SMILESCC(=O)[C@H](CNCCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)14(13(3)19)11-17-9-5-4-6-10-18-15(20)7-8-16(18)21/h7-8,12,14,17H,4-6,9-11H2,1-3H3/t14-/m1/s1
InChIKeyHVGDXSBXAPQLIR-CQSZACIVSA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.53
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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Related Compounds

N-[2-[7-(2,5-dioxopyrrol-1-yl)heptylamino]ethyl]formamide
CID 177148966
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
CID 169179798
6-(2,5-dioxopyrrol-1-yl)hexylcarbamic acid
CID 90457556
6-(2,5-dioxopyrrol-1-yl)-N-(3-methyl-1-oxobutan-2-yl)hexanamide
CID 123154320
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318
(2R)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-3-sulfanylpropanoic acid
CID 167653549
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid
CID 121313368
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methylpropanamide
CID 118088116

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione?
The IUPAC name of 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione (CID 145135132) is 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione is CC(=O)[C@H](CNCCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione?
The InChIKey is HVGDXSBXAPQLIR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)14(13(3)19)11-17-9-5-4-6-10-18-15(20)7-8-16(18)21/h7-8,12,14,17H,4-6,9-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione?
1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione has a molecular weight of 294.39 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2S)-2-acetyl-3-methylbutyl]amino]pentyl]pyrrole-2,5-dione is sourced from PubChem (CID 145135132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).