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

C33H48N4O9S — CID 57374040

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57374040) has the molecular formula C33H48N4O9S and a molecular weight of 676.83 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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 57374040
• Molecular Formula: C33H48N4O9S
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.31
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)OC(=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)c1ccc(N)cc1
• InChI: InChI=1S/C33H48N4O9S/c1-22(2)46-31(39)35-16-15-33(3,4)21-36(47(42,43)25-12-10-24(34)11-13-25)19-29(38)27(18-23-8-6-5-7-9-23)37(32(40)41)28-20-45-30-26(28)14-17-44-30/h5-13,22,26-30,38H,14-21,34H2,1-4H3,(H,35,39)(H,40,41)/t26-,27-,28-,29+,30+/m0/s1
• InChIKey: SPEWGBNVWSKHQR-WQOITCGXSA-N
• XLogP: 3.52
• TPSA: 180.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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]-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 57374040) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)OC(=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)c1ccc(N)cc1.

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

The InChIKey is SPEWGBNVWSKHQR-WQOITCGXSA-N. The full InChI is InChI=1S/C33H48N4O9S/c1-22(2)46-31(39)35-16-15-33(3,4)21-36(47(42,43)25-12-10-24(34)11-13-25)19-29(38)27(18-23-8-6-5-7-9-23)37(32(40)41)28-20-45-30-26(28)14-17-44-30/h5-13,22,26-30,38H,14-21,34H2,1-4H3,(H,35,39)(H,40,41)/t26-,27-,28-,29+,30+/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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 676.83 g/mol, XLogP of 3.52, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-[(4-aminophenyl)sulfonyl-[2,2-dimethyl-4-(propan-2-yloxycarbonylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57374040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).