(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide

C15H29N5O3 — CID 16727670

IUPAC(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.NC(=O)c1cnccn1
InChIInChI=1S/C10H24N2O2.C5H5N3O/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;6-5(9)4-3-7-1-2-8-4/h9-14H,3-8H2,1-2H3;1-3H,(H2,6,9)/t9-,10-;/m0./s1
InChIKeyIMZRXHKXNPUDCV-IYPAPVHQSA-N
MW327.43 g/mol
LogP-0.72
Rot. Bonds10

About (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide

(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide (PubChem CID 16727670) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide
PubChem CID16727670
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Name(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.NC(=O)c1cnccn1
InChIInChI=1S/C10H24N2O2.C5H5N3O/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;6-5(9)4-3-7-1-2-8-4/h9-14H,3-8H2,1-2H3;1-3H,(H2,6,9)/t9-,10-;/m0./s1
InChIKeyIMZRXHKXNPUDCV-IYPAPVHQSA-N
XLogP-0.72
TPSA133.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide?
The IUPAC name of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide (CID 16727670) is (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide.
What is the SMILES notation for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide?
The canonical SMILES for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide is CC[C@@H](CO)NCCN[C@@H](CC)CO.NC(=O)c1cnccn1.
What is the InChIKey of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide?
The InChIKey is IMZRXHKXNPUDCV-IYPAPVHQSA-N. The full InChI is InChI=1S/C10H24N2O2.C5H5N3O/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;6-5(9)4-3-7-1-2-8-4/h9-14H,3-8H2,1-2H3;1-3H,(H2,6,9)/t9-,10-;/m0./s1.
What are the key properties of (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide?
(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of -0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol;pyrazine-2-carboxamide is sourced from PubChem (CID 16727670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).