2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine

C12H23N5O2 — CID 13452928

IUPAC2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C12H23N5O2/c1-7(2)6-9-11(19)16-8(10(18)17-9)4-3-5-15-12(13)14/h7-9H,3-6H2,1-2H3,(H,16,19)(H,17,18)(H4,13,14,15)/t8-,9-/m0/s1
InChIKeyITXHVWPICGMUBU-IUCAKERBSA-N
MW269.35 g/mol
LogP-0.93
Rot. Bonds6

About 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine

2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine (PubChem CID 13452928) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine
PubChem CID13452928
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C12H23N5O2/c1-7(2)6-9-11(19)16-8(10(18)17-9)4-3-5-15-12(13)14/h7-9H,3-6H2,1-2H3,(H,16,19)(H,17,18)(H4,13,14,15)/t8-,9-/m0/s1
InChIKeyITXHVWPICGMUBU-IUCAKERBSA-N
XLogP-0.93
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Ac-ARA-NH2
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine (CID 13452928) is 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine is CC(C)C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The InChIKey is ITXHVWPICGMUBU-IUCAKERBSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-7(2)6-9-11(19)16-8(10(18)17-9)4-3-5-15-12(13)14/h7-9H,3-6H2,1-2H3,(H,16,19)(H,17,18)(H4,13,14,15)/t8-,9-/m0/s1.
What are the key properties of 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine?
2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine has a molecular weight of 269.35 g/mol, XLogP of -0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 13452928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).