(4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid

C25H33N3O8 — CID 176793159

About (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid

(4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid (PubChem CID 176793159) has the molecular formula C25H33N3O8 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid
• PubChem CID: 176793159
• Molecular Formula: C25H33N3O8
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.23
• IUPAC Name: (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid
• SMILES: COc1cc2c(c3c1C(=O)N([C@@H](CCC(=O)O)C(N)=O)C3)OCC21CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C25H33N3O8/c1-24(2,3)36-23(33)27-9-7-25(8-10-27)13-35-20-14-12-28(16(21(26)31)5-6-18(29)30)22(32)19(14)17(34-4)11-15(20)25/h11,16H,5-10,12-13H2,1-4H3,(H2,26,31)(H,29,30)/t16-/m0/s1
• InChIKey: RORJAZRROIWXIH-INIZCTEOSA-N
• XLogP: 2.03
• TPSA: 148.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid (CID 176793159) is (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid is COc1cc2c(c3c1C(=O)N([C@@H](CCC(=O)O)C(N)=O)C3)OCC21CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid?

The InChIKey is RORJAZRROIWXIH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H33N3O8/c1-24(2,3)36-23(33)27-9-7-25(8-10-27)13-35-20-14-12-28(16(21(26)31)5-6-18(29)30)22(32)19(14)17(34-4)11-15(20)25/h11,16H,5-10,12-13H2,1-4H3,(H2,26,31)(H,29,30)/t16-/m0/s1.

What are the key properties of (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid?

(4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid has a molecular weight of 503.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[5-methoxy-1'-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]-5-oxopentanoic acid is sourced from PubChem (CID 176793159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).