(E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid

C34H32N2O8 — CID 118987489

IUPAC(E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid
SMILESO=C(O)/C(C/C=C/CN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C34H32N2O8/c37-28-20-29-36(28)30(33(40)42-22-25-14-6-2-7-15-25)31(44-29)27(32(38)39)18-10-11-19-35(21-24-12-4-1-5-13-24)34(41)43-23-26-16-8-3-9-17-26/h1-17,29-30H,18-23H2,(H,38,39)/b11-10+,31-27-/t29-,30?/m1/s1
InChIKeyHXKNILWLBVUKER-SUVRPQBXSA-N
MW596.64 g/mol
LogP4.81
Rot. Bonds12

About (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid

(E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid (PubChem CID 118987489) has the molecular formula C34H32N2O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid.

Molecular Properties

Compound Name(E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid
PubChem CID118987489
Molecular FormulaC34H32N2O8
Molecular Weight596.64 g/mol
Exact Mass596.22
IUPAC Name(E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid
SMILESO=C(O)/C(C/C=C/CN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C34H32N2O8/c37-28-20-29-36(28)30(33(40)42-22-25-14-6-2-7-15-25)31(44-29)27(32(38)39)18-10-11-19-35(21-24-12-4-1-5-13-24)34(41)43-23-26-16-8-3-9-17-26/h1-17,29-30H,18-23H2,(H,38,39)/b11-10+,31-27-/t29-,30?/m1/s1
InChIKeyHXKNILWLBVUKER-SUVRPQBXSA-N
XLogP4.81
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid?
The IUPAC name of (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid (CID 118987489) is (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid.
What is the SMILES notation for (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid?
The canonical SMILES for (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid is O=C(O)/C(C/C=C/CN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1\O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid?
The InChIKey is HXKNILWLBVUKER-SUVRPQBXSA-N. The full InChI is InChI=1S/C34H32N2O8/c37-28-20-29-36(28)30(33(40)42-22-25-14-6-2-7-15-25)31(44-29)27(32(38)39)18-10-11-19-35(21-24-12-4-1-5-13-24)34(41)43-23-26-16-8-3-9-17-26/h1-17,29-30H,18-23H2,(H,38,39)/b11-10+,31-27-/t29-,30?/m1/s1.
What are the key properties of (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid?
(E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid has a molecular weight of 596.64 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-6-[benzyl(phenylmethoxycarbonyl)amino]-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]hex-4-enoic acid is sourced from PubChem (CID 118987489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).