1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione

C15H27N3O2 — CID 150732042

IUPAC1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione
SMILESCC(C)[C@@H](CN)NCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H27N3O2/c1-12(2)13(11-16)17-9-5-3-4-6-10-18-14(19)7-8-15(18)20/h7-8,12-13,17H,3-6,9-11,16H2,1-2H3/t13-/m1/s1
InChIKeyJSAOZPJTFMPGSQ-CYBMUJFWSA-N
MW281.40 g/mol
LogP1.04
Rot. Bonds10

About 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione

1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione (PubChem CID 150732042) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione
PubChem CID150732042
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione
SMILESCC(C)[C@@H](CN)NCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H27N3O2/c1-12(2)13(11-16)17-9-5-3-4-6-10-18-14(19)7-8-15(18)20/h7-8,12-13,17H,3-6,9-11,16H2,1-2H3/t13-/m1/s1
InChIKeyJSAOZPJTFMPGSQ-CYBMUJFWSA-N
XLogP1.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
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 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione (CID 150732042) is 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione is CC(C)[C@@H](CN)NCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione?
The InChIKey is JSAOZPJTFMPGSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-12(2)13(11-16)17-9-5-3-4-6-10-18-14(19)7-8-15(18)20/h7-8,12-13,17H,3-6,9-11,16H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione?
1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione has a molecular weight of 281.40 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(2S)-1-amino-3-methylbutan-2-yl]amino]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 150732042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).