methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C26H32FN3O5S — CID 140940786

About methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 140940786) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• PubChem CID: 140940786
• Molecular Formula: C26H32FN3O5S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.20
• IUPAC Name: methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• SMILES: COC(=O)c1cc2cc(F)c(N3CC[C@@H](C4(NC(=O)OC(C)(C)C)CC4)C3)c3c2n(c1=O)[C@@H](C)CS3
• InChI: InChI=1S/C26H32FN3O5S/c1-14-13-36-21-19-15(10-17(23(32)34-5)22(31)30(14)19)11-18(27)20(21)29-9-6-16(12-29)26(7-8-26)28-24(33)35-25(2,3)4/h10-11,14,16H,6-9,12-13H2,1-5H3,(H,28,33)/t14-,16+/m0/s1
• InChIKey: WZYNAWCAZFOCLA-GOEBONIOSA-N
• XLogP: 4.48
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The IUPAC name of methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 140940786) is methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

What is the SMILES notation for methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The canonical SMILES for methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is COC(=O)c1cc2cc(F)c(N3CC[C@@H](C4(NC(=O)OC(C)(C)C)CC4)C3)c3c2n(c1=O)[C@@H](C)CS3.

What is the InChIKey of methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The InChIKey is WZYNAWCAZFOCLA-GOEBONIOSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-14-13-36-21-19-15(10-17(23(32)34-5)22(31)30(14)19)11-18(27)20(21)29-9-6-16(12-29)26(7-8-26)28-24(33)35-25(2,3)4/h10-11,14,16H,6-9,12-13H2,1-5H3,(H,28,33)/t14-,16+/m0/s1.

What are the key properties of methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-7-fluoro-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 140940786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).