propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate

C20H30N2O6 — CID 98541922

IUPACpropyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCC)C[C@@H]1C
InChIInChI=1S/C20H30N2O6/c1-5-11-27-19(25)9-7-17(23)21-13-16(4)22(14-15(21)3)18(24)8-10-20(26)28-12-6-2/h7-10,15-16H,5-6,11-14H2,1-4H3/b9-7-,10-8-/t15-,16-/m0/s1
InChIKeyFEGBEVVXIMRMSX-FQZKODOSSA-N
MW394.47 g/mol
LogP1.45
Rot. Bonds8

About propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate

propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate (PubChem CID 98541922) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namepropyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate
PubChem CID98541922
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Namepropyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate
SMILESCCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCC)C[C@@H]1C
InChIInChI=1S/C20H30N2O6/c1-5-11-27-19(25)9-7-17(23)21-13-16(4)22(14-15(21)3)18(24)8-10-20(26)28-12-6-2/h7-10,15-16H,5-6,11-14H2,1-4H3/b9-7-,10-8-/t15-,16-/m0/s1
InChIKeyFEGBEVVXIMRMSX-FQZKODOSSA-N
XLogP1.45
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate (CID 98541922) is propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate is CCCOC(=O)/C=C\C(=O)N1C[C@H](C)N(C(=O)/C=C\C(=O)OCCC)C[C@@H]1C.
What is the InChIKey of propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate?
The InChIKey is FEGBEVVXIMRMSX-FQZKODOSSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-5-11-27-19(25)9-7-17(23)21-13-16(4)22(14-15(21)3)18(24)8-10-20(26)28-12-6-2/h7-10,15-16H,5-6,11-14H2,1-4H3/b9-7-,10-8-/t15-,16-/m0/s1.
What are the key properties of propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate?
propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-4-[(2S,5S)-2,5-dimethyl-4-[(Z)-4-oxo-4-propoxybut-2-enoyl]piperazin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 98541922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).