methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate

C25H28N2O4 — CID 101340669

IUPACmethyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCCN1C(=O)[C@](C)(NC(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@H](C(=O)OC)[C@H]21
InChIInChI=1S/C25H28N2O4/c1-4-15-27-21-18(19(21)23(29)31-3)20(16-11-7-5-8-12-16)25(2,24(27)30)26-22(28)17-13-9-6-10-14-17/h5-14,18-21H,4,15H2,1-3H3,(H,26,28)/t18-,19+,20+,21+,25-/m1/s1
InChIKeyMACRJGXTUCOXPS-CDKLDLRDSA-N
MW420.51 g/mol
LogP3.00
Rot. Bonds6

About methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate

methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 101340669) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID101340669
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCCN1C(=O)[C@](C)(NC(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@H](C(=O)OC)[C@H]21
InChIInChI=1S/C25H28N2O4/c1-4-15-27-21-18(19(21)23(29)31-3)20(16-11-7-5-8-12-16)25(2,24(27)30)26-22(28)17-13-9-6-10-14-17/h5-14,18-21H,4,15H2,1-3H3,(H,26,28)/t18-,19+,20+,21+,25-/m1/s1
InChIKeyMACRJGXTUCOXPS-CDKLDLRDSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 101340671
ethyl (1S,4R,5S,6S,7S)-4-benzamido-2-cyclohexyl-4,5-dimethyl-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 101340670
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
N-(1-butyl-3-methyl-2-oxo-4-phenylazetidin-3-yl)-2-phenylacetamide
CID 595534
dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314815
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 90198457
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
benzohydrazide;propane
CID 90709051

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate (CID 101340669) is methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate is CCCN1C(=O)[C@](C)(NC(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@H](C(=O)OC)[C@H]21.
What is the InChIKey of methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is MACRJGXTUCOXPS-CDKLDLRDSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-4-15-27-21-18(19(21)23(29)31-3)20(16-11-7-5-8-12-16)25(2,24(27)30)26-22(28)17-13-9-6-10-14-17/h5-14,18-21H,4,15H2,1-3H3,(H,26,28)/t18-,19+,20+,21+,25-/m1/s1.
What are the key properties of methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,6S,7S)-4-benzamido-4-methyl-3-oxo-5-phenyl-2-propyl-2-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 101340669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).