[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C62H88N4O17S2 — CID 161321657

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 161321657) has the molecular formula C62H88N4O17S2 and a molecular weight of 1225.53 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 161321657
• Molecular Formula: C62H88N4O17S2
• Molecular Weight: 1225.53 g/mol
• Exact Mass: 1224.56
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COCCCc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.COCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H44N2O9S.C31H44N2O8S/c1-21(2)18-33(43(36,37)25-11-5-22(3)6-12-25)19-28(34)27(17-23-7-9-24(10-8-23)39-16-15-38-4)32-31(35)42-29-20-41-30-26(29)13-14-40-30;1-22(2)19-33(42(36,37)25-13-11-23(12-14-25)10-7-16-38-3)20-28(34)27(18-24-8-5-4-6-9-24)32-31(35)41-29-21-40-30-26(29)15-17-39-30/h5-12,21,26-30,34H,13-20H2,1-4H3,(H,32,35);4-6,8-9,11-14,22,26-30,34H,7,10,15-21H2,1-3H3,(H,32,35)/t2*26-,27-,28?,29-,30+/m00/s1
• InChIKey: VKFLKFOVDWXDGJ-VQIMHIJZSA-N
• XLogP: 6.50
• TPSA: 256.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.53
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 161321657) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COCCCc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.COCCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is VKFLKFOVDWXDGJ-VQIMHIJZSA-N. The full InChI is InChI=1S/C31H44N2O9S.C31H44N2O8S/c1-21(2)18-33(43(36,37)25-11-5-22(3)6-12-25)19-28(34)27(17-23-7-9-24(10-8-23)39-16-15-38-4)32-31(35)42-29-20-41-30-26(29)13-14-40-30;1-22(2)19-33(42(36,37)25-13-11-23(12-14-25)10-7-16-38-3)20-28(34)27(18-24-8-5-4-6-9-24)32-31(35)41-29-21-40-30-26(29)15-17-39-30/h5-12,21,26-30,34H,13-20H2,1-4H3,(H,32,35);4-6,8-9,11-14,22,26-30,34H,7,10,15-21H2,1-3H3,(H,32,35)/t2*26-,27-,28?,29-,30+/m00/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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 1225.53 g/mol, XLogP of 6.50, 30 rotatable bonds, 4 hydrogen bond donors, and 17 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)-3-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-4-[(4-methylphenyl)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)-3-hydroxy-4-[[4-(3-methoxypropyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 161321657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).