(3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione

C15H25N5O3S2 — CID 90193597

IUPAC(3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)c1noc([C@@H](N)CSSC[C@@H]2NC(=O)C(C(C)C)NC2=O)n1
InChIInChI=1S/C15H25N5O3S2/c1-7(2)11-14(22)17-10(13(21)18-11)6-25-24-5-9(16)15-19-12(8(3)4)20-23-15/h7-11H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)/t9-,10-,11?/m0/s1
InChIKeySNLVRKLHVNBVOH-QRHSGQBVSA-N
MW387.53 g/mol
LogP1.21
Rot. Bonds8

About (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione

(3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 90193597) has the molecular formula C15H25N5O3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID90193597
Molecular FormulaC15H25N5O3S2
Molecular Weight387.53 g/mol
Exact Mass387.14
IUPAC Name(3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)c1noc([C@@H](N)CSSC[C@@H]2NC(=O)C(C(C)C)NC2=O)n1
InChIInChI=1S/C15H25N5O3S2/c1-7(2)11-14(22)17-10(13(21)18-11)6-25-24-5-9(16)15-19-12(8(3)4)20-23-15/h7-11H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)/t9-,10-,11?/m0/s1
InChIKeySNLVRKLHVNBVOH-QRHSGQBVSA-N
XLogP1.21
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione (CID 90193597) is (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione is CC(C)c1noc([C@@H](N)CSSC[C@@H]2NC(=O)C(C(C)C)NC2=O)n1.
What is the InChIKey of (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is SNLVRKLHVNBVOH-QRHSGQBVSA-N. The full InChI is InChI=1S/C15H25N5O3S2/c1-7(2)11-14(22)17-10(13(21)18-11)6-25-24-5-9(16)15-19-12(8(3)4)20-23-15/h7-11H,5-6,16H2,1-4H3,(H,17,22)(H,18,21)/t9-,10-,11?/m0/s1.
What are the key properties of (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
(3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 387.53 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(2R)-2-amino-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]methyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 90193597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).