(3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid

C33H38Cl2F3N3O4 — CID 58353018

IUPAC(3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(F)(F)F)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C33H38Cl2F3N3O4/c1-19(15-27(42)43)39-29(44)21-7-5-20(6-8-21)26(11-14-33(36,37)38)41-30(45)28(22-16-24(34)18-25(35)17-22)40-32(41)12-9-23(10-13-32)31(2,3)4/h5-8,16-19,23,26H,9-15H2,1-4H3,(H,39,44)(H,42,43)/t19-,23?,26+,32?/m0/s1
InChIKeyPHORADWCYOWXGV-RPXHFRQZSA-N
MW668.58 g/mol
LogP8.23
Rot. Bonds9

About (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid

(3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid (PubChem CID 58353018) has the molecular formula C33H38Cl2F3N3O4 and a molecular weight of 668.58 g/mol. Its IUPAC name is (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid
PubChem CID58353018
Molecular FormulaC33H38Cl2F3N3O4
Molecular Weight668.58 g/mol
Exact Mass667.22
IUPAC Name(3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(F)(F)F)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C33H38Cl2F3N3O4/c1-19(15-27(42)43)39-29(44)21-7-5-20(6-8-21)26(11-14-33(36,37)38)41-30(45)28(22-16-24(34)18-25(35)17-22)40-32(41)12-9-23(10-13-32)31(2,3)4/h5-8,16-19,23,26H,9-15H2,1-4H3,(H,39,44)(H,42,43)/t19-,23?,26+,32?/m0/s1
InChIKeyPHORADWCYOWXGV-RPXHFRQZSA-N
XLogP8.23
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.58
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid (CID 58353018) is (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(F)(F)F)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid?
The InChIKey is PHORADWCYOWXGV-RPXHFRQZSA-N. The full InChI is InChI=1S/C33H38Cl2F3N3O4/c1-19(15-27(42)43)39-29(44)21-7-5-20(6-8-21)26(11-14-33(36,37)38)41-30(45)28(22-16-24(34)18-25(35)17-22)40-32(41)12-9-23(10-13-32)31(2,3)4/h5-8,16-19,23,26H,9-15H2,1-4H3,(H,39,44)(H,42,43)/t19-,23?,26+,32?/m0/s1.
What are the key properties of (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid?
(3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid has a molecular weight of 668.58 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4,4-trifluorobutyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 58353018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).