tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid

C60H70Cl4N6O8 — CID 158496950

About tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid

tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 158496950) has the molecular formula C60H70Cl4N6O8 and a molecular weight of 1145.07 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 158496950
• Molecular Formula: C60H70Cl4N6O8
• Molecular Weight: 1145.07 g/mol
• Exact Mass: 1142.40
• IUPAC Name: tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.CC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H39Cl2N3O4.C28H31Cl2N3O4/c1-20(2)22-10-13-32(14-11-22)36-28(24-16-25(33)18-26(34)17-24)30(40)37(32)19-21-6-8-23(9-7-21)29(39)35-15-12-27(38)41-31(3,4)5;1-17(2)19-7-10-28(11-8-19)32-25(21-13-22(29)15-23(30)14-21)27(37)33(28)16-18-3-5-20(6-4-18)26(36)31-12-9-24(34)35/h6-9,16-18,20,22H,10-15,19H2,1-5H3,(H,35,39);3-6,13-15,17,19H,7-12,16H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: HJKHRWUZZAOIEJ-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 187.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.07
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid (CID 158496950) is tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is CC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.CC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?

The InChIKey is HJKHRWUZZAOIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O4.C28H31Cl2N3O4/c1-20(2)22-10-13-32(14-11-22)36-28(24-16-25(33)18-26(34)17-24)30(40)37(32)19-21-6-8-23(9-7-21)29(39)35-15-12-27(38)41-31(3,4)5;1-17(2)19-7-10-28(11-8-19)32-25(21-13-22(29)15-23(30)14-21)27(37)33(28)16-18-3-5-20(6-4-18)26(36)31-12-9-24(34)35/h6-9,16-18,20,22H,10-15,19H2,1-5H3,(H,35,39);3-6,13-15,17,19H,7-12,16H2,1-2H3,(H,31,36)(H,34,35).

What are the key properties of tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid?

tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 1145.07 g/mol, XLogP of 12.40, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoate;3-[[4-[[2-(3,5-dichlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 158496950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).