[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate

C29H29NO4 — CID 98156005

IUPAC[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
SMILESCC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H29NO4/c1-29(2,17-6-4-3-5-7-17)18-8-10-19(11-9-18)34-24(31)14-15-30-27(32)25-20-12-13-21(23-16-22(20)23)26(25)28(30)33/h3-13,20-23,25-26H,14-16H2,1-2H3/t20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyLWSKFMJNUNMGLU-WCQONYCWSA-N
MW455.55 g/mol
LogP4.36
Rot. Bonds6

About [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate

[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate (PubChem CID 98156005) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
PubChem CID98156005
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
SMILESCC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C29H29NO4/c1-29(2,17-6-4-3-5-7-17)18-8-10-19(11-9-18)34-24(31)14-15-30-27(32)25-20-12-13-21(23-16-22(20)23)26(25)28(30)33/h3-13,20-23,25-26H,14-16H2,1-2H3/t20-,21-,22-,23-,25-,26+/m1/s1
InChIKeyLWSKFMJNUNMGLU-WCQONYCWSA-N
XLogP4.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate with MolForge

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Related Compounds

phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849
[4-(2-phenylpropan-2-yl)phenyl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 36670672
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124721032
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 23197943
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
(2,6-dimethylphenyl) 3-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 99720080
(2-acetylphenyl) 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124712719
(2-acetylphenyl) 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98135715
(2,3-dimethylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124628625
(4-phenylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoate
CID 2939617
(4-phenylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 23306425

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate (CID 98156005) is [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate is CC(C)(c1ccccc1)c1ccc(OC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?
The InChIKey is LWSKFMJNUNMGLU-WCQONYCWSA-N. The full InChI is InChI=1S/C29H29NO4/c1-29(2,17-6-4-3-5-7-17)18-8-10-19(11-9-18)34-24(31)14-15-30-27(32)25-20-12-13-21(23-16-22(20)23)26(25)28(30)33/h3-13,20-23,25-26H,14-16H2,1-2H3/t20-,21-,22-,23-,25-,26+/m1/s1.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate?
[4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate has a molecular weight of 455.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] 3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate is sourced from PubChem (CID 98156005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).