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

C14H25N7O2 — CID 25162988

IUPAC(3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
SMILESCC(C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C14H25N7O2/c1-9(2)13(16)10-8-21(19-18-10)11(7-12(15)22)14(23)20-5-3-17-4-6-20/h8-9,11,13,17H,3-7,16H2,1-2H3,(H2,15,22)/t11-,13-/m0/s1
InChIKeyPKPGSRNZWKNBLK-AAEUAGOBSA-N
MW323.40 g/mol
LogP-1.22
Rot. Bonds6

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

(3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide (PubChem CID 25162988) has the molecular formula C14H25N7O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide.

Molecular Properties

Compound Name(3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
PubChem CID25162988
Molecular FormulaC14H25N7O2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name(3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide
SMILESCC(C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C14H25N7O2/c1-9(2)13(16)10-8-21(19-18-10)11(7-12(15)22)14(23)20-5-3-17-4-6-20/h8-9,11,13,17H,3-7,16H2,1-2H3,(H2,15,22)/t11-,13-/m0/s1
InChIKeyPKPGSRNZWKNBLK-AAEUAGOBSA-N
XLogP-1.22
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The IUPAC name of (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide (CID 25162988) is (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide.
What is the SMILES notation for (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The canonical SMILES for (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide is CC(C)[C@H](N)c1cn([C@@H](CC(N)=O)C(=O)N2CCNCC2)nn1.
What is the InChIKey of (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
The InChIKey is PKPGSRNZWKNBLK-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H25N7O2/c1-9(2)13(16)10-8-21(19-18-10)11(7-12(15)22)14(23)20-5-3-17-4-6-20/h8-9,11,13,17H,3-7,16H2,1-2H3,(H2,15,22)/t11-,13-/m0/s1.
What are the key properties of (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide?
(3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide has a molecular weight of 323.40 g/mol, XLogP of -1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1S)-1-amino-2-methylpropyl]triazol-1-yl]-4-oxo-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 25162988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).