prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate

C35H43FN4O9S — CID 157277422

About prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate

prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate (PubChem CID 157277422) has the molecular formula C35H43FN4O9S and a molecular weight of 714.81 g/mol. Its IUPAC name is prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
• PubChem CID: 157277422
• Molecular Formula: C35H43FN4O9S
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.27
• IUPAC Name: prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
• SMILES: C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc(CC(=O)c3ccc(C)cn3)ccc1F)CS2(=O)=O
• InChI: InChI=1S/C35H43FN4O9S/c1-10-15-47-29(42)39-19-35(20-39)28(40(30(43)48-32(3,4)5)31(44)49-33(6,7)8)38-34(9,21-50(35,45)46)24-16-23(12-13-25(24)36)17-27(41)26-14-11-22(2)18-37-26/h10-14,16,18H,1,15,17,19-21H2,2-9H3/t34-/m0/s1
• InChIKey: JYTBDDWALYIKOE-UMSFTDKQSA-N
• XLogP: 5.55
• TPSA: 161.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate (CID 157277422) is prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate is C=CCOC(=O)N1CC2(C1)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c1cc(CC(=O)c3ccc(C)cn3)ccc1F)CS2(=O)=O.

What is the InChIKey of prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?

The InChIKey is JYTBDDWALYIKOE-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H43FN4O9S/c1-10-15-47-29(42)39-19-35(20-39)28(40(30(43)48-32(3,4)5)31(44)49-33(6,7)8)38-34(9,21-50(35,45)46)24-16-23(12-13-25(24)36)17-27(41)26-14-11-22(2)18-37-26/h10-14,16,18H,1,15,17,19-21H2,2-9H3/t34-/m0/s1.

What are the key properties of prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate?

prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate has a molecular weight of 714.81 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate is sourced from PubChem (CID 157277422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).