3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid

C34H42F3N3O4 — CID 90937756

IUPAC3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(C)(O)N2C(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1
InChIInChI=1S/C34H42F3N3O4/c1-31(2,3)25-14-17-33(18-15-25)39-29(24-6-5-7-26(20-24)34(35,36)37)32(4,44)40(33)28(21-8-9-21)22-10-12-23(13-11-22)30(43)38-19-16-27(41)42/h5-7,10-13,20-21,25,28,44H,8-9,14-19H2,1-4H3,(H,38,43)(H,41,42)
InChIKeyPDSNELKGJPPQAP-UHFFFAOYSA-N
MW613.72 g/mol
LogP6.81
Rot. Bonds8

About 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid

3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid (PubChem CID 90937756) has the molecular formula C34H42F3N3O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
PubChem CID90937756
Molecular FormulaC34H42F3N3O4
Molecular Weight613.72 g/mol
Exact Mass613.31
IUPAC Name3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(C)(O)N2C(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1
InChIInChI=1S/C34H42F3N3O4/c1-31(2,3)25-14-17-33(18-15-25)39-29(24-6-5-7-26(20-24)34(35,36)37)32(4,44)40(33)28(21-8-9-21)22-10-12-23(13-11-22)30(43)38-19-16-27(41)42/h5-7,10-13,20-21,25,28,44H,8-9,14-19H2,1-4H3,(H,38,43)(H,41,42)
InChIKeyPDSNELKGJPPQAP-UHFFFAOYSA-N
XLogP6.81
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid (CID 90937756) is 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(C)(O)N2C(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1.
What is the InChIKey of 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The InChIKey is PDSNELKGJPPQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O4/c1-31(2,3)25-14-17-33(18-15-25)39-29(24-6-5-7-26(20-24)34(35,36)37)32(4,44)40(33)28(21-8-9-21)22-10-12-23(13-11-22)30(43)38-19-16-27(41)42/h5-7,10-13,20-21,25,28,44H,8-9,14-19H2,1-4H3,(H,38,43)(H,41,42).
What are the key properties of 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 613.72 g/mol, XLogP of 6.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-tert-butyl-3-hydroxy-3-methyl-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 90937756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).