N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

C31H40N4O6 — CID 56640610

About N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 56640610) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 56640610
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CC1)OC(=O)c1ccccc12
• InChI: InChI=1S/C31H40N4O6/c1-3-20(2)26(29(38)35-17-14-31(15-18-35)23-12-8-7-11-22(23)30(39)40-31)34-27(36)24(19-21-9-5-4-6-10-21)33-28(37)25-13-16-32-41-25/h7-8,11-13,16,20-21,24,26H,3-6,9-10,14-15,17-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,24-,26-/m0/s1
• InChIKey: NJTUTEKALBMODJ-RJWMVNQGSA-N
• XLogP: 3.96
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (CID 56640610) is N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CC1)OC(=O)c1ccccc12.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is NJTUTEKALBMODJ-RJWMVNQGSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-3-20(2)26(29(38)35-17-14-31(15-18-35)23-12-8-7-11-22(23)30(39)40-31)34-27(36)24(19-21-9-5-4-6-10-21)33-28(37)25-13-16-32-41-25/h7-8,11-13,16,20-21,24,26H,3-6,9-10,14-15,17-19H2,1-2H3,(H,33,37)(H,34,36)/t20-,24-,26-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 56640610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).