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

C30H38N2O8S — CID 11512646

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

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 11512646) has the molecular formula C30H38N2O8S and a molecular weight of 586.71 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11512646
• Molecular Formula: C30H38N2O8S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.23
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1cc2cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3CO[C@H]4OCC[C@@H]34)ccc2o1
• InChI: InChI=1S/C30H38N2O8S/c1-19(2)16-32(41(35,36)23-9-10-27-22(15-23)13-20(3)39-27)17-26(33)25(14-21-7-5-4-6-8-21)31-30(34)40-28-18-38-29-24(28)11-12-37-29/h4-10,13,15,19,24-26,28-29,33H,11-12,14,16-18H2,1-3H3,(H,31,34)/t24-,25-,26+,28?,29+/m0/s1
• InChIKey: CZJRHZOWYUDLND-SUFDXHPRSA-N
• XLogP: 3.85
• TPSA: 127.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 11512646) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is Cc1cc2cc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC3CO[C@H]4OCC[C@@H]34)ccc2o1.

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

The InChIKey is CZJRHZOWYUDLND-SUFDXHPRSA-N. The full InChI is InChI=1S/C30H38N2O8S/c1-19(2)16-32(41(35,36)23-9-10-27-22(15-23)13-20(3)39-27)17-26(33)25(14-21-7-5-4-6-8-21)31-30(34)40-28-18-38-29-24(28)11-12-37-29/h4-10,13,15,19,24-26,28-29,33H,11-12,14,16-18H2,1-3H3,(H,31,34)/t24-,25-,26+,28?,29+/m0/s1.

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

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 586.71 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1-benzofuran-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11512646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).