3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

C34H42F3N3O5 — CID 45380328

IUPAC3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C34H42F3N3O5/c1-5-8-27(22-11-13-23(14-12-22)30(43)38-20-17-28(41)42)40-31(44)29(24-9-7-10-26(21-24)45-34(35,36)37)39-33(40)18-15-25(16-19-33)32(3,4)6-2/h7,9-14,21,25,27H,5-6,8,15-20H2,1-4H3,(H,38,43)(H,41,42)/t25?,27-,33?/m1/s1
InChIKeyKOAOGPWJMAOHPO-MNHRABBLSA-N
MW629.72 g/mol
LogP7.29
Rot. Bonds12

About 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 45380328) has the molecular formula C34H42F3N3O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID45380328
Molecular FormulaC34H42F3N3O5
Molecular Weight629.72 g/mol
Exact Mass629.31
IUPAC Name3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C34H42F3N3O5/c1-5-8-27(22-11-13-23(14-12-22)30(43)38-20-17-28(41)42)40-31(44)29(24-9-7-10-26(21-24)45-34(35,36)37)39-33(40)18-15-25(16-19-33)32(3,4)6-2/h7,9-14,21,25,27H,5-6,8,15-20H2,1-4H3,(H,38,43)(H,41,42)/t25?,27-,33?/m1/s1
InChIKeyKOAOGPWJMAOHPO-MNHRABBLSA-N
XLogP7.29
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 45380328) is 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=NC12CCC(C(C)(C)CC)CC2.
What is the InChIKey of 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is KOAOGPWJMAOHPO-MNHRABBLSA-N. The full InChI is InChI=1S/C34H42F3N3O5/c1-5-8-27(22-11-13-23(14-12-22)30(43)38-20-17-28(41)42)40-31(44)29(24-9-7-10-26(21-24)45-34(35,36)37)39-33(40)18-15-25(16-19-33)32(3,4)6-2/h7,9-14,21,25,27H,5-6,8,15-20H2,1-4H3,(H,38,43)(H,41,42)/t25?,27-,33?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 629.72 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[8-(2-methylbutan-2-yl)-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45380328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).