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

C28H26N2O4 — CID 101340671

IUPACmethyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H]1N(c1ccccc1)C(=O)[C@](C)(NC(=O)c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C28H26N2O4/c1-28(29-25(31)19-14-8-4-9-15-19)23(18-12-6-3-7-13-18)21-22(26(32)34-2)24(21)30(27(28)33)20-16-10-5-11-17-20/h3-17,21-24H,1-2H3,(H,29,31)/t21-,22-,23+,24+,28-/m1/s1
InChIKeyKJYGVXUJWFLDGX-USHMZBSOSA-N
MW454.53 g/mol
LogP3.79
Rot. Bonds5

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

methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 101340671) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID101340671
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namemethyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H]1N(c1ccccc1)C(=O)[C@](C)(NC(=O)c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C28H26N2O4/c1-28(29-25(31)19-14-8-4-9-15-19)23(18-12-6-3-7-13-18)21-22(26(32)34-2)24(21)30(27(28)33)20-16-10-5-11-17-20/h3-17,21-24H,1-2H3,(H,29,31)/t21-,22-,23+,24+,28-/m1/s1
InChIKeyKJYGVXUJWFLDGX-USHMZBSOSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
N-[(2R,3R)-3-methyl-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]benzamide
CID 101034287
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
N-[(3R,4R)-2-oxo-1,4-diphenyl-3-propan-2-ylazetidin-3-yl]benzamide
CID 11003531
methyl (3S,4R)-5,5-dimethyl-1-(4-methylphenyl)-2,6-dioxo-4-phenylpiperidine-3-carboxylate
CID 2003412
methyl (1R,2R,3R)-2-[4-(3,3-dimethylazetidin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 90198457
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
methyl (4R,5S)-3-methyl-2-oxo-1,5-diphenylimidazolidine-4-carboxylate
CID 11220613
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of 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) is methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H]1N(c1ccccc1)C(=O)[C@](C)(NC(=O)c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is KJYGVXUJWFLDGX-USHMZBSOSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-28(29-25(31)19-14-8-4-9-15-19)23(18-12-6-3-7-13-18)21-22(26(32)34-2)24(21)30(27(28)33)20-16-10-5-11-17-20/h3-17,21-24H,1-2H3,(H,29,31)/t21-,22-,23+,24+,28-/m1/s1.
What are the key properties of methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate?
methyl (1S,4R,5R,6S,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.79, 5 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,7R)-4-benzamido-4-methyl-3-oxo-2,5-diphenyl-2-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 101340671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).