[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate

C32H40N2O6 — CID 58957957

IUPAC[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate
SMILESC=CCNC(=O)[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC=C
InChIInChI=1S/C32H40N2O6/c1-9-19-33-27(35)25(39-29(37)21-11-15-23(16-12-21)31(3,4)5)26(28(36)34-20-10-2)40-30(38)22-13-17-24(18-14-22)32(6,7)8/h9-18,25-26H,1-2,19-20H2,3-8H3,(H,33,35)(H,34,36)/t25-,26-/m1/s1
InChIKeyGCEPSNAJKGQLFQ-CLJLJLNGSA-N
MW548.68 g/mol
LogP4.64
Rot. Bonds11

About [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate

[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate (PubChem CID 58957957) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate
PubChem CID58957957
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate
SMILESC=CCNC(=O)[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC=C
InChIInChI=1S/C32H40N2O6/c1-9-19-33-27(35)25(39-29(37)21-11-15-23(16-12-21)31(3,4)5)26(28(36)34-20-10-2)40-30(38)22-13-17-24(18-14-22)32(6,7)8/h9-18,25-26H,1-2,19-20H2,3-8H3,(H,33,35)(H,34,36)/t25-,26-/m1/s1
InChIKeyGCEPSNAJKGQLFQ-CLJLJLNGSA-N
XLogP4.64
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-benzoyloxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] benzoate
CID 18330840
4-(4-tert-butylphenyl)-4-oxo-N-prop-2-enylbutanamide
CID 110297944
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
[1,4-dioxo-3-(phenylcarbamoyloxy)-1,4-bis(prop-2-enylamino)butan-2-yl] N-phenylcarbamate
CID 18330839
N'-(4-tert-butylphenyl)-N-prop-2-enylpropanediamide
CID 108941269
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
N-tert-butyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169537
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3,4,5-triethoxybenzoate
CID 51907878

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate (CID 58957957) is [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate is C=CCNC(=O)[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC=C.
What is the InChIKey of [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate?
The InChIKey is GCEPSNAJKGQLFQ-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-9-19-33-27(35)25(39-29(37)21-11-15-23(16-12-21)31(3,4)5)26(28(36)34-20-10-2)40-30(38)22-13-17-24(18-14-22)32(6,7)8/h9-18,25-26H,1-2,19-20H2,3-8H3,(H,33,35)(H,34,36)/t25-,26-/m1/s1.
What are the key properties of [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate?
[(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate has a molecular weight of 548.68 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-tert-butylbenzoyl)oxy-1,4-dioxo-1,4-bis(prop-2-enylamino)butan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 58957957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).