[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate

C27H26N2O7 — CID 46239038

IUPAC[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate
SMILESNC1(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(=O)/C=C/c3ccc(OC(=O)C4(N)CC4)cc3)cc2)CC1
InChIInChI=1S/C27H26N2O7/c28-26(13-14-26)24(33)35-19-7-1-17(2-8-19)5-11-21(30)23(32)22(31)12-6-18-3-9-20(10-4-18)36-25(34)27(29)15-16-27/h1-12,23,32H,13-16,28-29H2/b11-5+,12-6+
InChIKeyWCOKHSXPLNUILD-YDWXAUTNSA-N
MW490.51 g/mol
LogP1.71
Rot. Bonds10

About [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate

[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate (PubChem CID 46239038) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate
PubChem CID46239038
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate
SMILESNC1(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(=O)/C=C/c3ccc(OC(=O)C4(N)CC4)cc3)cc2)CC1
InChIInChI=1S/C27H26N2O7/c28-26(13-14-26)24(33)35-19-7-1-17(2-8-19)5-11-21(30)23(32)22(31)12-6-18-3-9-20(10-4-18)36-25(34)27(29)15-16-27/h1-12,23,32H,13-16,28-29H2/b11-5+,12-6+
InChIKeyWCOKHSXPLNUILD-YDWXAUTNSA-N
XLogP1.71
TPSA159.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate?
The IUPAC name of [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate (CID 46239038) is [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate.
What is the SMILES notation for [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate?
The canonical SMILES for [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate is NC1(C(=O)Oc2ccc(/C=C/C(=O)C(O)C(=O)/C=C/c3ccc(OC(=O)C4(N)CC4)cc3)cc2)CC1.
What is the InChIKey of [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate?
The InChIKey is WCOKHSXPLNUILD-YDWXAUTNSA-N. The full InChI is InChI=1S/C27H26N2O7/c28-26(13-14-26)24(33)35-19-7-1-17(2-8-19)5-11-21(30)23(32)22(31)12-6-18-3-9-20(10-4-18)36-25(34)27(29)15-16-27/h1-12,23,32H,13-16,28-29H2/b11-5+,12-6+.
What are the key properties of [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate?
[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate is sourced from PubChem (CID 46239038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).