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

C37H51F2N5O7S2 — CID 166776190

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

[(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 166776190) has the molecular formula C37H51F2N5O7S2 and a molecular weight of 779.97 g/mol. Its IUPAC name is [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 166776190
• Molecular Formula: C37H51F2N5O7S2
• Molecular Weight: 779.97 g/mol
• Exact Mass: 779.32
• IUPAC Name: [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CC[C@@]1(NC(C)C)CCO[C@H]2OC[C@@H](OC(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC5CC5)sc4c3)[C@H]21
• InChI: InChI=1S/C37H51F2N5O7S2/c1-6-37(43-22(4)5)11-12-49-34-33(37)31(20-50-34)51-36(46)42-29(15-23-13-24(38)16-25(39)14-23)30(45)19-44(18-21(2)3)53(47,48)27-9-10-28-32(17-27)52-35(41-28)40-26-7-8-26/h9-10,13-14,16-17,21-22,26,29-31,33-34,43,45H,6-8,11-12,15,18-20H2,1-5H3,(H,40,41)(H,42,46)/t29-,30+,31+,33+,34-,37+/m0/s1
• InChIKey: FFHOCILTGVHXTA-NLNNAHHISA-N
• XLogP: 5.40
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 166776190) is [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

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

The canonical SMILES for [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC[C@@]1(NC(C)C)CCO[C@H]2OC[C@@H](OC(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4nc(NC5CC5)sc4c3)[C@H]21.

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

The InChIKey is FFHOCILTGVHXTA-NLNNAHHISA-N. The full InChI is InChI=1S/C37H51F2N5O7S2/c1-6-37(43-22(4)5)11-12-49-34-33(37)31(20-50-34)51-36(46)42-29(15-23-13-24(38)16-25(39)14-23)30(45)19-44(18-21(2)3)53(47,48)27-9-10-28-32(17-27)52-35(41-28)40-26-7-8-26/h9-10,13-14,16-17,21-22,26,29-31,33-34,43,45H,6-8,11-12,15,18-20H2,1-5H3,(H,40,41)(H,42,46)/t29-,30+,31+,33+,34-,37+/m0/s1.

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

[(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 779.97 g/mol, XLogP of 5.40, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,4R,7aS)-4-ethyl-4-(propan-2-ylamino)-2,3,3a,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 166776190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).