[(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate

C37H51FN6O7S2 — CID 166776226

About [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate

[(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate (PubChem CID 166776226) has the molecular formula C37H51FN6O7S2 and a molecular weight of 774.98 g/mol. Its IUPAC name is [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate
• PubChem CID: 166776226
• Molecular Formula: C37H51FN6O7S2
• Molecular Weight: 774.98 g/mol
• Exact Mass: 774.32
• IUPAC Name: [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate
• SMILES: CC[C@]1(NC(C)C)CCOC2OCC(OC(=O)N[C@@H](Cc3cccc(F)c3)C(CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC5CC5)sc4c3)N=O)C21
• InChI: InChI=1S/C37H51FN6O7S2/c1-6-37(42-23(4)5)14-15-49-34-33(37)31(21-50-34)51-36(45)41-29(17-24-8-7-9-25(38)16-24)30(43-46)20-44(19-22(2)3)53(47,48)27-12-13-28-32(18-27)52-35(40-28)39-26-10-11-26/h7-9,12-13,16,18,22-23,26,29-31,33-34,42H,6,10-11,14-15,17,19-21H2,1-5H3,(H,39,40)(H,41,45)/t29-,30?,31?,33?,34?,37-/m0/s1
• InChIKey: INTGLIHOWBFHQG-MGTHRRKOSA-N
• XLogP: 6.04
• TPSA: 160.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.98
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate?

The IUPAC name of [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate (CID 166776226) is [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate.

What is the SMILES notation for [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate?

The canonical SMILES for [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate is CC[C@]1(NC(C)C)CCOC2OCC(OC(=O)N[C@@H](Cc3cccc(F)c3)C(CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC5CC5)sc4c3)N=O)C21.

What is the InChIKey of [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate?

The InChIKey is INTGLIHOWBFHQG-MGTHRRKOSA-N. The full InChI is InChI=1S/C37H51FN6O7S2/c1-6-37(42-23(4)5)14-15-49-34-33(37)31(21-50-34)51-36(45)41-29(17-24-8-7-9-25(38)16-24)30(43-46)20-44(19-22(2)3)53(47,48)27-12-13-28-32(18-27)52-35(40-28)39-26-10-11-26/h7-9,12-13,16,18,22-23,26,29-31,33-34,42H,6,10-11,14-15,17,19-21H2,1-5H3,(H,39,40)(H,41,45)/t29-,30?,31?,33?,34?,37-/m0/s1.

What are the key properties of [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate?

[(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate has a molecular weight of 774.98 g/mol, XLogP of 6.04, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-nitrosobutan-2-yl]carbamate is sourced from PubChem (CID 166776226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).