3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid

C33H39F2N3O5 — CID 45381271

IUPAC3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
SMILESCOc1c(F)cc(C2=NC3(CCC(C(C)(C)C)CC3)N(C(c3ccc(C(=O)NCCC(=O)O)cc3)C3CC3)C2=O)cc1F
InChIInChI=1S/C33H39F2N3O5/c1-32(2,3)23-11-14-33(15-12-23)37-27(22-17-24(34)29(43-4)25(35)18-22)31(42)38(33)28(19-5-6-19)20-7-9-21(10-8-20)30(41)36-16-13-26(39)40/h7-10,17-19,23,28H,5-6,11-16H2,1-4H3,(H,36,41)(H,39,40)
InChIKeyCYUMURHRINWAFM-UHFFFAOYSA-N
MW595.69 g/mol
LogP5.89
Rot. Bonds9

About 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid

3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid (PubChem CID 45381271) has the molecular formula C33H39F2N3O5 and a molecular weight of 595.69 g/mol. Its IUPAC name is 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
PubChem CID45381271
Molecular FormulaC33H39F2N3O5
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Name3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
SMILESCOc1c(F)cc(C2=NC3(CCC(C(C)(C)C)CC3)N(C(c3ccc(C(=O)NCCC(=O)O)cc3)C3CC3)C2=O)cc1F
InChIInChI=1S/C33H39F2N3O5/c1-32(2,3)23-11-14-33(15-12-23)37-27(22-17-24(34)29(43-4)25(35)18-22)31(42)38(33)28(19-5-6-19)20-7-9-21(10-8-20)30(41)36-16-13-26(39)40/h7-10,17-19,23,28H,5-6,11-16H2,1-4H3,(H,36,41)(H,39,40)
InChIKeyCYUMURHRINWAFM-UHFFFAOYSA-N
XLogP5.89
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-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-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid (CID 45381271) is 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid is COc1c(F)cc(C2=NC3(CCC(C(C)(C)C)CC3)N(C(c3ccc(C(=O)NCCC(=O)O)cc3)C3CC3)C2=O)cc1F.
What is the InChIKey of 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
The InChIKey is CYUMURHRINWAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O5/c1-32(2,3)23-11-14-33(15-12-23)37-27(22-17-24(34)29(43-4)25(35)18-22)31(42)38(33)28(19-5-6-19)20-7-9-21(10-8-20)30(41)36-16-13-26(39)40/h7-10,17-19,23,28H,5-6,11-16H2,1-4H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid?
3-[[4-[(R)-[8-tert-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 595.69 g/mol, XLogP of 5.89, 9 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-2-(3,5-difluoro-4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45381271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).