[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C112H155FN12O28S4 — CID 91271606

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 91271606) has the molecular formula C112H155FN12O28S4 and a molecular weight of 2264.79 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 91271606
• Molecular Formula: C112H155FN12O28S4
• Molecular Weight: 2264.79 g/mol
• Exact Mass: 2262.99
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(F)cc1.CCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccc(O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C29H41N3O7S.C28H39N3O8S.C28H39N3O7S.C27H36FN3O6S/c1-4-36-22-10-12-23(13-11-22)40(34,35)32(17-20(2)3)18-25(30)26(16-21-8-6-5-7-9-21)31-29(33)39-27-19-38-28-24(27)14-15-37-28;1-18(2)15-31(40(34,35)22-10-8-21(36-3)9-11-22)16-24(29)25(14-19-4-6-20(32)7-5-19)30-28(33)39-26-17-38-27-23(26)12-13-37-27;1-19(2)16-31(39(33,34)22-11-9-21(35-3)10-12-22)17-24(29)25(15-20-7-5-4-6-8-20)30-28(32)38-26-18-37-27-23(26)13-14-36-27;1-18(2)15-31(38(33,34)21-10-8-20(28)9-11-21)16-23(29)24(14-19-6-4-3-5-7-19)30-27(32)37-25-17-36-26-22(25)12-13-35-26/h5-13,20,24-28H,4,14-19,30H2,1-3H3,(H,31,33);4-11,18,23-27,32H,12-17,29H2,1-3H3,(H,30,33);4-12,19,23-27H,13-18,29H2,1-3H3,(H,30,32);3-11,18,22-26H,12-17,29H2,1-2H3,(H,30,32)/t24-,25+,26-,27-,28+;2*23-,24+,25-,26-,27+;22-,23+,24-,25-,26+/m0000/s1
• InChIKey: CQFFGSKZMJQDKK-GZORCMDKSA-N
• XLogP: 11.30
• TPSA: 528.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.79
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 91271606) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](N)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(F)cc1.CCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccc(O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is CQFFGSKZMJQDKK-GZORCMDKSA-N. The full InChI is InChI=1S/C29H41N3O7S.C28H39N3O8S.C28H39N3O7S.C27H36FN3O6S/c1-4-36-22-10-12-23(13-11-22)40(34,35)32(17-20(2)3)18-25(30)26(16-21-8-6-5-7-9-21)31-29(33)39-27-19-38-28-24(27)14-15-37-28;1-18(2)15-31(40(34,35)22-10-8-21(36-3)9-11-22)16-24(29)25(14-19-4-6-20(32)7-5-19)30-28(33)39-26-17-38-27-23(26)12-13-37-27;1-19(2)16-31(39(33,34)22-11-9-21(35-3)10-12-22)17-24(29)25(15-20-7-5-4-6-8-20)30-28(32)38-26-18-37-27-23(26)13-14-36-27;1-18(2)15-31(38(33,34)21-10-8-20(28)9-11-21)16-23(29)24(14-19-6-4-3-5-7-19)30-27(32)37-25-17-36-26-22(25)12-13-35-26/h5-13,20,24-28H,4,14-19,30H2,1-3H3,(H,31,33);4-11,18,23-27,32H,12-17,29H2,1-3H3,(H,30,33);4-12,19,23-27H,13-18,29H2,1-3H3,(H,30,32);3-11,18,22-26H,12-17,29H2,1-2H3,(H,30,32)/t24-,25+,26-,27-,28+;2*23-,24+,25-,26-,27+;22-,23+,24-,25-,26+/m0000/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 2264.79 g/mol, XLogP of 11.30, 48 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-ethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-1-(4-hydroxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-amino-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91271606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).