(3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide

C15H27N7O2 — CID 25163375

IUPAC(3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
SMILESCC[C@H](C)C(N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C15H27N7O2/c1-3-10(2)14(17)11-9-22(20-19-11)12(8-13(16)23)15(24)21-6-4-18-5-7-21/h9-10,12,14,18H,3-8,17H2,1-2H3,(H2,16,23)/t10-,12-,14?/m0/s1
InChIKeyYFSJEWWJVAMBSR-RJXBTYEGSA-N
MW337.43 g/mol
LogP-0.83
Rot. Bonds7

About (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide

(3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide (PubChem CID 25163375) has the molecular formula C15H27N7O2 and a molecular weight of 337.43 g/mol. Its IUPAC name is (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
PubChem CID25163375
Molecular FormulaC15H27N7O2
Molecular Weight337.43 g/mol
Exact Mass337.22
IUPAC Name(3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
SMILESCC[C@H](C)C(N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C15H27N7O2/c1-3-10(2)14(17)11-9-22(20-19-11)12(8-13(16)23)15(24)21-6-4-18-5-7-21/h9-10,12,14,18H,3-8,17H2,1-2H3,(H2,16,23)/t10-,12-,14?/m0/s1
InChIKeyYFSJEWWJVAMBSR-RJXBTYEGSA-N
XLogP-0.83
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The IUPAC name of (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide (CID 25163375) is (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide.
What is the SMILES notation for (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The canonical SMILES for (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide is CC[C@H](C)C(N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1.
What is the InChIKey of (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The InChIKey is YFSJEWWJVAMBSR-RJXBTYEGSA-N. The full InChI is InChI=1S/C15H27N7O2/c1-3-10(2)14(17)11-9-22(20-19-11)12(8-13(16)23)15(24)21-6-4-18-5-7-21/h9-10,12,14,18H,3-8,17H2,1-2H3,(H2,16,23)/t10-,12-,14?/m0/s1.
What are the key properties of (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
(3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide has a molecular weight of 337.43 g/mol, XLogP of -0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2S)-1-amino-2-methylbutyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 25163375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).