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

C25H28N2O5 — CID 124776158

IUPAC2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=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/C25H28N2O5/c1-13(2)12-32-25(31)14-3-5-15(6-4-14)26-20(28)9-10-27-23(29)21-16-7-8-17(19-11-18(16)19)22(21)24(27)30/h3-8,13,16-19,21-22H,9-12H2,1-2H3,(H,26,28)/t16-,17-,18-,19+,21-,22+/m0/s1
InChIKeyCZLBSBFGRXLMHU-DVBWKPSCSA-N
MW436.51 g/mol
LogP2.88
Rot. Bonds7

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

2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate (PubChem CID 124776158) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
PubChem CID124776158
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=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/C25H28N2O5/c1-13(2)12-32-25(31)14-3-5-15(6-4-14)26-20(28)9-10-27-23(29)21-16-7-8-17(19-11-18(16)19)22(21)24(27)30/h3-8,13,16-19,21-22H,9-12H2,1-2H3,(H,26,28)/t16-,17-,18-,19+,21-,22+/m0/s1
InChIKeyCZLBSBFGRXLMHU-DVBWKPSCSA-N
XLogP2.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 98322220
N-(4-bromophenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124719293
ethyl 4-[[2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 98090119
3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98330221
ethyl 4-[[2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]amino]benzoate
CID 23198009
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227
ethyl 4-[[(2S)-2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 124715115
2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
CID 19241970
(1S,2S,4S,5R,6S,7S)-7-[[4-(2-methylpropoxycarbonyl)phenyl]carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98280457
N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
CID 19646213
propyl 4-[[(2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoyl]amino]benzoate
CID 98278793
N-(3-chlorophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3603188

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate (CID 124776158) is 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate is CC(C)COC(=O)c1ccc(NC(=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 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate?
The InChIKey is CZLBSBFGRXLMHU-DVBWKPSCSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-13(2)12-32-25(31)14-3-5-15(6-4-14)26-20(28)9-10-27-23(29)21-16-7-8-17(19-11-18(16)19)22(21)24(27)30/h3-8,13,16-19,21-22H,9-12H2,1-2H3,(H,26,28)/t16-,17-,18-,19+,21-,22+/m0/s1.
What are the key properties of 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate?
2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate has a molecular weight of 436.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate is sourced from PubChem (CID 124776158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).