[(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate

C37H52N2O8S — CID 159985859

About [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate

[(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate (PubChem CID 159985859) has the molecular formula C37H52N2O8S and a molecular weight of 684.90 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate
• PubChem CID: 159985859
• Molecular Formula: C37H52N2O8S
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.34
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate
• SMILES: CC(C)CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4occ(C(C)C)c4c3)[C@@H]21
• InChI: InChI=1S/C37H52N2O8S/c1-23(2)17-38-31-21-45-37-36(31)34(22-46-37)47-35(41)15-27(14-26-10-8-7-9-11-26)32(40)19-39(18-24(3)4)48(42,43)28-12-13-33-29(16-28)30(20-44-33)25(5)6/h7-13,16,20,23-25,27,31-32,34,36-38,40H,14-15,17-19,21-22H2,1-6H3/t27-,31+,32-,34+,36+,37-/m1/s1
• InChIKey: RIPYODSEVXZPFH-HPJOEEHTSA-N
• XLogP: 5.34
• TPSA: 127.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate (CID 159985859) is [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate.

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

The canonical SMILES for [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate is CC(C)CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)C[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4occ(C(C)C)c4c3)[C@@H]21.

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

The InChIKey is RIPYODSEVXZPFH-HPJOEEHTSA-N. The full InChI is InChI=1S/C37H52N2O8S/c1-23(2)17-38-31-21-45-37-36(31)34(22-46-37)47-35(41)15-27(14-26-10-8-7-9-11-26)32(40)19-39(18-24(3)4)48(42,43)28-12-13-33-29(16-28)30(20-44-33)25(5)6/h7-13,16,20,23-25,27,31-32,34,36-38,40H,14-15,17-19,21-22H2,1-6H3/t27-,31+,32-,34+,36+,37-/m1/s1.

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

[(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate has a molecular weight of 684.90 g/mol, XLogP of 5.34, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-(2-methylpropylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl-[(3-propan-2-yl-1-benzofuran-5-yl)sulfonyl]amino]pentanoate is sourced from PubChem (CID 159985859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).