2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid

C27H30N2O5 — CID 118177044

IUPAC2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)CN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H30N2O5/c30-22-15-27(13-5-2-6-14-27)18-29(26(34)24(22)25(33)28-16-23(31)32)17-19-9-11-21(12-10-19)20-7-3-1-4-8-20/h1,3-4,7-12,30H,2,5-6,13-18H2,(H,28,33)(H,31,32)
InChIKeyDOBNQMQZZNMRCS-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.05
Rot. Bonds6

About 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid

2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid (PubChem CID 118177044) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
PubChem CID118177044
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)CN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H30N2O5/c30-22-15-27(13-5-2-6-14-27)18-29(26(34)24(22)25(33)28-16-23(31)32)17-19-9-11-21(12-10-19)20-7-3-1-4-8-20/h1,3-4,7-12,30H,2,5-6,13-18H2,(H,28,33)(H,31,32)
InChIKeyDOBNQMQZZNMRCS-UHFFFAOYSA-N
XLogP4.05
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid (CID 118177044) is 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)CN(Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid?
The InChIKey is DOBNQMQZZNMRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c30-22-15-27(13-5-2-6-14-27)18-29(26(34)24(22)25(33)28-16-23(31)32)17-19-9-11-21(12-10-19)20-7-3-1-4-8-20/h1,3-4,7-12,30H,2,5-6,13-18H2,(H,28,33)(H,31,32).
What are the key properties of 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid?
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid has a molecular weight of 462.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).