3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid

C38H43N3O5 — CID 70900192

IUPAC3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(C1)N=C(c1ccc(OCc3ccccc3)cc1)C(=O)N2[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1
InChIInChI=1S/C38H43N3O5/c1-37(2,3)30-19-21-38(23-30)40-33(26-15-17-31(18-16-26)46-24-25-7-5-4-6-8-25)36(45)41(38)34(27-9-10-27)28-11-13-29(14-12-28)35(44)39-22-20-32(42)43/h4-8,11-18,27,30,34H,9-10,19-24H2,1-3H3,(H,39,44)(H,42,43)/t30?,34-,38?/m1/s1
InChIKeyUMWFRIKWSKEFND-YOCDDMTMSA-N
MW621.78 g/mol
LogP6.80
Rot. Bonds11

About 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid

3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid (PubChem CID 70900192) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
PubChem CID70900192
Molecular FormulaC38H43N3O5
Molecular Weight621.78 g/mol
Exact Mass621.32
IUPAC Name3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(C1)N=C(c1ccc(OCc3ccccc3)cc1)C(=O)N2[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1
InChIInChI=1S/C38H43N3O5/c1-37(2,3)30-19-21-38(23-30)40-33(26-15-17-31(18-16-26)46-24-25-7-5-4-6-8-25)36(45)41(38)34(27-9-10-27)28-11-13-29(14-12-28)35(44)39-22-20-32(42)43/h4-8,11-18,27,30,34H,9-10,19-24H2,1-3H3,(H,39,44)(H,42,43)/t30?,34-,38?/m1/s1
InChIKeyUMWFRIKWSKEFND-YOCDDMTMSA-N
XLogP6.80
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 70900337
3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-(3-propan-2-yloxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
CID 58353251
3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid
CID 76730326
N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide
CID 76730433
N-(2-amino-2-iminoethyl)-4-[(R)-[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide;azane;methane
CID 158328762
3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 58353541
3-[[4-[(1R)-1-[8-tert-butyl-2-(3,4-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
CID 58353289
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353027
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 76730238
4-[(R)-[2-(3-chloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide;4-[(R)-cyclopropyl-[2-(3,5-dichloro-4-phenylmethoxyphenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-(2,5-dihydro-1H-triazol-4-ylmethyl)benzamide
CID 123641815
3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
CID 24831278
3-[[4-[(1R)-1-[2-[3-(difluoromethoxy)phenyl]-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 58353702

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid (CID 70900192) is 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(C1)N=C(c1ccc(OCc3ccccc3)cc1)C(=O)N2[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C1CC1.
What is the InChIKey of 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The InChIKey is UMWFRIKWSKEFND-YOCDDMTMSA-N. The full InChI is InChI=1S/C38H43N3O5/c1-37(2,3)30-19-21-38(23-30)40-33(26-15-17-31(18-16-26)46-24-25-7-5-4-6-8-25)36(45)41(38)34(27-9-10-27)28-11-13-29(14-12-28)35(44)39-22-20-32(42)43/h4-8,11-18,27,30,34H,9-10,19-24H2,1-3H3,(H,39,44)(H,42,43)/t30?,34-,38?/m1/s1.
What are the key properties of 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 621.78 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).