[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate

C35H49F2N3O9S — CID 166956060

About [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate

[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate (PubChem CID 166956060) has the molecular formula C35H49F2N3O9S and a molecular weight of 725.85 g/mol. Its IUPAC name is [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate
• PubChem CID: 166956060
• Molecular Formula: C35H49F2N3O9S
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.32
• IUPAC Name: [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate
• SMILES: CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CN3CCCCCCCOCc4cc(OC)ccc4S3(=O)=O)[C@@H]21
• InChI: InChI=1S/C35H49F2N3O9S/c1-3-38-29-22-48-34-33(29)31(11-14-47-34)49-35(42)39-28(17-23-15-25(36)19-26(37)16-23)30(41)20-40-12-7-5-4-6-8-13-46-21-24-18-27(45-2)9-10-32(24)50(40,43)44/h9-10,15-16,18-19,28-31,33-34,38,41H,3-8,11-14,17,20-22H2,1-2H3,(H,39,42)/t28-,29-,30+,31-,33-,34-/m0/s1
• InChIKey: CZMVLWQSOSHSNX-ZWKSUMQUSA-N
• XLogP: 3.88
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

The IUPAC name of [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate (CID 166956060) is [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate.

What is the SMILES notation for [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

The canonical SMILES for [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate is CCN[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CN3CCCCCCCOCc4cc(OC)ccc4S3(=O)=O)[C@@H]21.

What is the InChIKey of [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

The InChIKey is CZMVLWQSOSHSNX-ZWKSUMQUSA-N. The full InChI is InChI=1S/C35H49F2N3O9S/c1-3-38-29-22-48-34-33(29)31(11-14-47-34)49-35(42)39-28(17-23-15-25(36)19-26(37)16-23)30(41)20-40-12-7-5-4-6-8-13-46-21-24-18-27(45-2)9-10-32(24)50(40,43)44/h9-10,15-16,18-19,28-31,33-34,38,41H,3-8,11-14,17,20-22H2,1-2H3,(H,39,42)/t28-,29-,30+,31-,33-,34-/m0/s1.

What are the key properties of [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

[(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate has a molecular weight of 725.85 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4S,7aS)-3-(ethylamino)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate is sourced from PubChem (CID 166956060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).