2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate

C36H49N3O6S — CID 155749039

About 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate

2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate (PubChem CID 155749039) has the molecular formula C36H49N3O6S and a molecular weight of 651.87 g/mol. Its IUPAC name is 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate
• PubChem CID: 155749039
• Molecular Formula: C36H49N3O6S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)NCC1=C(C(=O)OCC(C)C)N2C(=O)C3(NCC3C)C2S1
• InChI: InChI=1S/C36H49N3O6S/c1-8-9-10-11-24-15-27(40)30(26-14-22(6)12-13-25(26)21(4)5)28(16-24)45-35(43)37-18-29-31(32(41)44-19-20(2)3)39-33(42)36(34(39)46-29)23(7)17-38-36/h14-16,20,23,25-26,34,38,40H,4,8-13,17-19H2,1-3,5-7H3,(H,37,43)/t23?,25-,26+,34?,36?/m0/s1
• InChIKey: FKYGQEVPKXOVED-YHXDKJSXSA-N
• XLogP: 6.53
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate?

The IUPAC name of 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate (CID 155749039) is 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate?

The canonical SMILES for 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)NCC1=C(C(=O)OCC(C)C)N2C(=O)C3(NCC3C)C2S1.

What is the InChIKey of 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate?

The InChIKey is FKYGQEVPKXOVED-YHXDKJSXSA-N. The full InChI is InChI=1S/C36H49N3O6S/c1-8-9-10-11-24-15-27(40)30(26-14-22(6)12-13-25(26)21(4)5)28(16-24)45-35(43)37-18-29-31(32(41)44-19-20(2)3)39-33(42)36(34(39)46-29)23(7)17-38-36/h14-16,20,23,25-26,34,38,40H,4,8-13,17-19H2,1-3,5-7H3,(H,37,43)/t23?,25-,26+,34?,36?/m0/s1.

What are the key properties of 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate?

2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate has a molecular weight of 651.87 g/mol, XLogP of 6.53, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[[[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]carbonylamino]methyl]-3'-methyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]hept-2-ene-6,2'-azetidine]-2-carboxylate is sourced from PubChem (CID 155749039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).