[(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate

C37H43N3O6 — CID 162807465

About [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate

[(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate (PubChem CID 162807465) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 162807465
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CC[C@@H]2CCC(C)C)[C@]12Cc1cc3ccc(=O)oc3cc1O2
• InChI: InChI=1S/C37H43N3O6/c1-6-23(4)35(43)46-36(5)14-7-8-29(37(36)20-25-16-24-10-12-34(42)44-30(24)19-31(25)45-37)28-18-32(38)39-21-26(28)17-33(41)40-15-13-27(40)11-9-22(2)3/h6-8,10,12,16,18-19,21-22,27,29H,9,11,13-15,17,20H2,1-5H3,(H2,38,39)/b23-6+/t27-,29-,36+,37+/m0/s1
• InChIKey: LYQJWQRZXSJRFR-PYFTZPEOSA-N
• XLogP: 6.04
• TPSA: 124.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate (CID 162807465) is [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C[C@@H](c2cc(N)ncc2CC(=O)N2CC[C@@H]2CCC(C)C)[C@]12Cc1cc3ccc(=O)oc3cc1O2.

What is the InChIKey of [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate?

The InChIKey is LYQJWQRZXSJRFR-PYFTZPEOSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-6-23(4)35(43)46-36(5)14-7-8-29(37(36)20-25-16-24-10-12-34(42)44-30(24)19-31(25)45-37)28-18-32(38)39-21-26(28)17-33(41)40-15-13-27(40)11-9-22(2)3/h6-8,10,12,16,18-19,21-22,27,29H,9,11,13-15,17,20H2,1-5H3,(H2,38,39)/b23-6+/t27-,29-,36+,37+/m0/s1.

What are the key properties of [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate?

[(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate has a molecular weight of 625.77 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'R,2R,5'S)-5'-[2-amino-5-[2-[(2S)-2-(3-methylbutyl)azetidin-1-yl]-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162807465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).