(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H26N4O6S — CID 59215721

IUPAC(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)Cc3nccs3)[C@H](C)[C@H]12
InChIInChI=1S/C24H26N4O6S/c1-13(2)19-20-14(3)17(11-26(4)12-18-25-9-10-35-18)21(27(20)22(19)29)24(31)34-23(30)15-5-7-16(8-6-15)28(32)33/h5-10,13-14,19-20H,11-12H2,1-4H3/t14-,19+,20+/m0/s1
InChIKeyZIBCHOCWEZYJHR-VHKYSDTDSA-N
MW498.56 g/mol
LogP3.25
Rot. Bonds8

About (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59215721) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59215721
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)Cc3nccs3)[C@H](C)[C@H]12
InChIInChI=1S/C24H26N4O6S/c1-13(2)19-20-14(3)17(11-26(4)12-18-25-9-10-35-18)21(27(20)22(19)29)24(31)34-23(30)15-5-7-16(8-6-15)28(32)33/h5-10,13-14,19-20H,11-12H2,1-4H3/t14-,19+,20+/m0/s1
InChIKeyZIBCHOCWEZYJHR-VHKYSDTDSA-N
XLogP3.25
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59215721) is (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(C)[C@H]1C(=O)N2C(C(=O)OC(=O)c3ccc([N+](=O)[O-])cc3)=C(CN(C)Cc3nccs3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is ZIBCHOCWEZYJHR-VHKYSDTDSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-13(2)19-20-14(3)17(11-26(4)12-18-25-9-10-35-18)21(27(20)22(19)29)24(31)34-23(30)15-5-7-16(8-6-15)28(32)33/h5-10,13-14,19-20H,11-12H2,1-4H3/t14-,19+,20+/m0/s1.
What are the key properties of (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59215721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).