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

C60H75N5O7S2 — CID 158996570

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

3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate (PubChem CID 158996570) has the molecular formula C60H75N5O7S2 and a molecular weight of 1042.42 g/mol. Its IUPAC name is 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
• PubChem CID: 158996570
• Molecular Formula: C60H75N5O7S2
• Molecular Weight: 1042.42 g/mol
• Exact Mass: 1041.51
• IUPAC Name: 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C3CC3)s1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1.COC(=O)c1ccc(CCN2C(=O)C(c3ccc(C4CC4)s3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C31H39N3O4S.C29H36N2O3S/c1-30(2,3)23-12-16-31(17-13-23)33-27(25-11-10-24(39-25)21-8-9-21)29(38)34(31)19-15-20-4-6-22(7-5-20)28(37)32-18-14-26(35)36;1-28(2,3)22-13-16-29(17-14-22)30-25(24-12-11-23(35-24)20-9-10-20)26(32)31(29)18-15-19-5-7-21(8-6-19)27(33)34-4/h4-7,10-11,21,23H,8-9,12-19H2,1-3H3,(H,32,37)(H,35,36);5-8,11-12,20,22H,9-10,13-18H2,1-4H3
• InChIKey: JQUSELPWATXFGM-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 158.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.42
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate (CID 158996570) is 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate.

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

The canonical SMILES for 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate is CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C3CC3)s1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1.COC(=O)c1ccc(CCN2C(=O)C(c3ccc(C4CC4)s3)=NC23CCC(C(C)(C)C)CC3)cc1.

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

The InChIKey is JQUSELPWATXFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S.C29H36N2O3S/c1-30(2,3)23-12-16-31(17-13-23)33-27(25-11-10-24(39-25)21-8-9-21)29(38)34(31)19-15-20-4-6-22(7-5-20)28(37)32-18-14-26(35)36;1-28(2,3)22-13-16-29(17-14-22)30-25(24-12-11-23(35-24)20-9-10-20)26(32)31(29)18-15-19-5-7-21(8-6-19)27(33)34-4/h4-7,10-11,21,23H,8-9,12-19H2,1-3H3,(H,32,37)(H,35,36);5-8,11-12,20,22H,9-10,13-18H2,1-4H3.

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

3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate has a molecular weight of 1042.42 g/mol, XLogP of 11.86, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate is sourced from PubChem (CID 158996570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).