2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C38H46N4O8S — CID 69491961

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 69491961) has the molecular formula C38H46N4O8S and a molecular weight of 718.87 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 69491961
• Molecular Formula: C38H46N4O8S
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.30
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc(N(C)C)cc1)C(=O)N2
• InChI: InChI=1S/C38H46N4O8S/c1-24(2)21-42(22-34(43)33(19-25-8-6-5-7-9-25)40-38(45)50-35-23-49-37-29(35)16-17-48-37)51(46,47)28-14-15-32-30(20-28)31(36(44)39-32)18-26-10-12-27(13-11-26)41(3)4/h5-15,18,20,24,29,33-35,37,43H,16-17,19,21-23H2,1-4H3,(H,39,44)(H,40,45)/b31-18-
• InChIKey: XRTZJBBMMXJUIA-MNBJERMJSA-N
• XLogP: 4.35
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 69491961) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc(N(C)C)cc1)C(=O)N2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is XRTZJBBMMXJUIA-MNBJERMJSA-N. The full InChI is InChI=1S/C38H46N4O8S/c1-24(2)21-42(22-34(43)33(19-25-8-6-5-7-9-25)40-38(45)50-35-23-49-37-29(35)16-17-48-37)51(46,47)28-14-15-32-30(20-28)31(36(44)39-32)18-26-10-12-27(13-11-26)41(3)4/h5-15,18,20,24,29,33-35,37,43H,16-17,19,21-23H2,1-4H3,(H,39,44)(H,40,45)/b31-18-.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 718.87 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69491961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).