propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate

C28H30N2O5 — CID 98267749

IUPACpropan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H30N2O5/c1-16(2)35-28(34)18-10-12-21(13-11-18)29-25(31)22(14-17-6-4-3-5-7-17)30-26(32)23-19-8-9-20(15-19)24(23)27(30)33/h3-7,10-13,16,19-20,22-24H,8-9,14-15H2,1-2H3,(H,29,31)/t19-,20-,22+,23-,24+/m0/s1
InChIKeyDNIALPQMOMJZMM-KHFRZORUSA-N
MW474.56 g/mol
LogP3.83
Rot. Bonds7

About propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate

propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 98267749) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
PubChem CID98267749
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namepropan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C28H30N2O5/c1-16(2)35-28(34)18-10-12-21(13-11-18)29-25(31)22(14-17-6-4-3-5-7-17)30-26(32)23-19-8-9-20(15-19)24(23)27(30)33/h3-7,10-13,16,19-20,22-24H,8-9,14-15H2,1-2H3,(H,29,31)/t19-,20-,22+,23-,24+/m0/s1
InChIKeyDNIALPQMOMJZMM-KHFRZORUSA-N
XLogP3.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate 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

propan-2-yl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 2981019
2-methylpropyl 4-[[(2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 98256426
(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 98214360
(2S)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 124718578
(2R)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11893488
methyl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 3749616
methyl 4-[[(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoyl]amino]benzoate
CID 124764048
(2S)-N-(3,4-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 11897938
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
(2S)-N-benzyl-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanamide
CID 124536693
N-(2-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanamide
CID 2925821
N-(4-acetylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-phenylpropanamide
CID 3700497

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate (CID 98267749) is propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is DNIALPQMOMJZMM-KHFRZORUSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-16(2)35-28(34)18-10-12-21(13-11-18)29-25(31)22(14-17-6-4-3-5-7-17)30-26(32)23-19-8-9-20(15-19)24(23)27(30)33/h3-7,10-13,16,19-20,22-24H,8-9,14-15H2,1-2H3,(H,29,31)/t19-,20-,22+,23-,24+/m0/s1.
What are the key properties of propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate?
propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2R)-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 98267749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).