[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C34H47N3O11S — CID 57360327

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57360327) has the molecular formula C34H47N3O11S and a molecular weight of 705.83 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57360327
• Molecular Formula: C34H47N3O11S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.29
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CCCOC(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H47N3O11S/c1-4-15-45-32(39)35-14-13-34(2,3)21-36(49(42,43)24-10-11-29-30(18-24)48-22-47-29)19-28(38)26(17-23-8-6-5-7-9-23)37(33(40)41)27-20-46-31-25(27)12-16-44-31/h5-11,18,25-28,31,38H,4,12-17,19-22H2,1-3H3,(H,35,39)(H,40,41)/t25-,26-,27-,28+,31+/m0/s1
• InChIKey: QGWWERDRQMFTNC-ZSSFXJDQSA-N
• XLogP: 3.67
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57360327) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CCCOC(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is QGWWERDRQMFTNC-ZSSFXJDQSA-N. The full InChI is InChI=1S/C34H47N3O11S/c1-4-15-45-32(39)35-14-13-34(2,3)21-36(49(42,43)24-10-11-29-30(18-24)48-22-47-29)19-28(38)26(17-23-8-6-5-7-9-23)37(33(40)41)27-20-46-31-25(27)12-16-44-31/h5-11,18,25-28,31,38H,4,12-17,19-22H2,1-3H3,(H,35,39)(H,40,41)/t25-,26-,27-,28+,31+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 705.83 g/mol, XLogP of 3.67, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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]-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-(propoxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57360327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).