tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate

C39H54Cl2N4O4 — CID 71202692

IUPACtert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCN(CCC(C)(C)C)C2
InChIInChI=1S/C39H54Cl2N4O4/c1-36(2,3)16-14-31(26-10-12-27(13-11-26)34(47)42-19-15-32(46)49-38(7,8)9)45-35(48)33(28-22-29(40)24-30(41)23-28)43-39(45)18-21-44(25-39)20-17-37(4,5)6/h10-13,22-24,31H,14-21,25H2,1-9H3,(H,42,47)/t31-,39?/m1/s1
InChIKeyJSAULTNBTFLPLT-DDAOKAKDSA-N
MW713.79 g/mol
LogP8.49
Rot. Bonds11

About tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate

tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate (PubChem CID 71202692) has the molecular formula C39H54Cl2N4O4 and a molecular weight of 713.79 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate
PubChem CID71202692
Molecular FormulaC39H54Cl2N4O4
Molecular Weight713.79 g/mol
Exact Mass712.35
IUPAC Nametert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCN(CCC(C)(C)C)C2
InChIInChI=1S/C39H54Cl2N4O4/c1-36(2,3)16-14-31(26-10-12-27(13-11-26)34(47)42-19-15-32(46)49-38(7,8)9)45-35(48)33(28-22-29(40)24-30(41)23-28)43-39(45)18-21-44(25-39)20-17-37(4,5)6/h10-13,22-24,31H,14-21,25H2,1-9H3,(H,42,47)/t31-,39?/m1/s1
InChIKeyJSAULTNBTFLPLT-DDAOKAKDSA-N
XLogP8.49
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate (CID 71202692) is tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate is CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCN(CCC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
The InChIKey is JSAULTNBTFLPLT-DDAOKAKDSA-N. The full InChI is InChI=1S/C39H54Cl2N4O4/c1-36(2,3)16-14-31(26-10-12-27(13-11-26)34(47)42-19-15-32(46)49-38(7,8)9)45-35(48)33(28-22-29(40)24-30(41)23-28)43-39(45)18-21-44(25-39)20-17-37(4,5)6/h10-13,22-24,31H,14-21,25H2,1-9H3,(H,42,47)/t31-,39?/m1/s1.
What are the key properties of tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate?
tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate has a molecular weight of 713.79 g/mol, XLogP of 8.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-(3,3-dimethylbutyl)-3-oxo-1,4,7-triazaspiro[4.4]non-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 71202692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).