[(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C38H47N5O10S — CID 118737315

About [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 118737315) has the molecular formula C38H47N5O10S and a molecular weight of 765.89 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 118737315
• Molecular Formula: C38H47N5O10S
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.30
• IUPAC Name: [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCC(=O)NCc5ccccc5)[C@H]43)cc2o1
• InChI: InChI=1S/C38H47N5O10S/c1-24(2)19-43(54(47,48)27-14-15-28-31(17-27)52-37(39-3)41-28)20-30(44)29(16-25-10-6-4-7-11-25)42-38(46)53-33-22-51-36-35(33)32(21-50-36)49-23-34(45)40-18-26-12-8-5-9-13-26/h4-15,17,24,29-30,32-33,35-36,44H,16,18-23H2,1-3H3,(H,39,41)(H,40,45)(H,42,46)/t29-,30+,32-,33-,35-,36+/m0/s1
• InChIKey: XYJQAPJUZPUXPF-CBEYOYJVSA-N
• XLogP: 3.29
• TPSA: 190.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 118737315) is [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CNc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OC[C@H](OCC(=O)NCc5ccccc5)[C@H]43)cc2o1.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is XYJQAPJUZPUXPF-CBEYOYJVSA-N. The full InChI is InChI=1S/C38H47N5O10S/c1-24(2)19-43(54(47,48)27-14-15-28-31(17-27)52-37(39-3)41-28)20-30(44)29(16-25-10-6-4-7-11-25)42-38(46)53-33-22-51-36-35(33)32(21-50-36)49-23-34(45)40-18-26-12-8-5-9-13-26/h4-15,17,24,29-30,32-33,35-36,44H,16,18-23H2,1-3H3,(H,39,41)(H,40,45)(H,42,46)/t29-,30+,32-,33-,35-,36+/m0/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 765.89 g/mol, XLogP of 3.29, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-[2-(benzylamino)-2-oxoethoxy]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 118737315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).