pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate

C19H33N3O4 — CID 59967412

IUPACpentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate
SMILESCCC(CC)OC(=O)C/C=C/CNC(=O)[C@H](CC)N1CCN(C)CC1=O
InChIInChI=1S/C19H33N3O4/c1-5-15(6-2)26-18(24)10-8-9-11-20-19(25)16(7-3)22-13-12-21(4)14-17(22)23/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,20,25)/b9-8+/t16-/m0/s1
InChIKeyCWWSLURQZDBECN-FDMDGMSGSA-N
MW367.49 g/mol
LogP1.33
Rot. Bonds10

About pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate

pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate (PubChem CID 59967412) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate.

Molecular Properties

Compound Namepentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate
PubChem CID59967412
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Namepentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate
SMILESCCC(CC)OC(=O)C/C=C/CNC(=O)[C@H](CC)N1CCN(C)CC1=O
InChIInChI=1S/C19H33N3O4/c1-5-15(6-2)26-18(24)10-8-9-11-20-19(25)16(7-3)22-13-12-21(4)14-17(22)23/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,20,25)/b9-8+/t16-/m0/s1
InChIKeyCWWSLURQZDBECN-FDMDGMSGSA-N
XLogP1.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate?
The IUPAC name of pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate (CID 59967412) is pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate.
What is the SMILES notation for pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate?
The canonical SMILES for pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate is CCC(CC)OC(=O)C/C=C/CNC(=O)[C@H](CC)N1CCN(C)CC1=O.
What is the InChIKey of pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate?
The InChIKey is CWWSLURQZDBECN-FDMDGMSGSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-5-15(6-2)26-18(24)10-8-9-11-20-19(25)16(7-3)22-13-12-21(4)14-17(22)23/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,20,25)/b9-8+/t16-/m0/s1.
What are the key properties of pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate?
pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate has a molecular weight of 367.49 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (E)-5-[[(2S)-2-(4-methyl-2-oxopiperazin-1-yl)butanoyl]amino]pent-3-enoate is sourced from PubChem (CID 59967412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).