5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide

C31H52N2O5 — CID 59630765

About 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide

5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide (PubChem CID 59630765) has the molecular formula C31H52N2O5 and a molecular weight of 532.77 g/mol. Its IUPAC name is 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide.

Molecular Properties

• Compound Name: 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
• PubChem CID: 59630765
• Molecular Formula: C31H52N2O5
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.39
• IUPAC Name: 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
• SMILES: CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC2(C)C)C(C)(C)C
• InChI: InChI=1S/C31H52N2O5/c1-28(2,3)15-21(34)14-22(29(4,5)6)27(38)33-18-31(17-30(31,7)8)16-23(33)24(35)13-20(25(36)26(32)37)12-19-10-9-11-19/h19-20,22-23,25,36H,9-18H2,1-8H3,(H2,32,37)/t20?,22-,23+,25?,31?/m1/s1
• InChIKey: ZZSCXNFJNDGGAN-GTWOBAOJSA-N
• XLogP: 4.67
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?

The IUPAC name of 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide (CID 59630765) is 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide.

What is the SMILES notation for 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?

The canonical SMILES for 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide is CC(C)(C)CC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)CC2(C)C)C(C)(C)C.

What is the InChIKey of 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?

The InChIKey is ZZSCXNFJNDGGAN-GTWOBAOJSA-N. The full InChI is InChI=1S/C31H52N2O5/c1-28(2,3)15-21(34)14-22(29(4,5)6)27(38)33-18-31(17-30(31,7)8)16-23(33)24(35)13-20(25(36)26(32)37)12-19-10-9-11-19/h19-20,22-23,25,36H,9-18H2,1-8H3,(H2,32,37)/t20?,22-,23+,25?,31?/m1/s1.

What are the key properties of 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide?

5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide has a molecular weight of 532.77 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide is sourced from PubChem (CID 59630765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).