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

C37H50N4O8S — CID 11204826

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

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 11204826) has the molecular formula C37H50N4O8S and a molecular weight of 710.89 g/mol. Its IUPAC name is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 11204826
• Molecular Formula: C37H50N4O8S
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.33
• IUPAC Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2OCCC21)S(=O)(=O)c1ccc2c(c1)/C(=C/N(C)C1CCCCC1)C(=O)N2
• InChI: InChI=1S/C37H50N4O8S/c1-24(2)20-41(50(45,46)27-14-15-31-29(19-27)30(35(43)38-31)21-40(3)26-12-8-5-9-13-26)22-33(42)32(18-25-10-6-4-7-11-25)39-37(44)49-34-23-48-36-28(34)16-17-47-36/h4,6-7,10-11,14-15,19,21,24,26,28,32-34,36,42H,5,8-9,12-13,16-18,20,22-23H2,1-3H3,(H,38,43)(H,39,44)/b30-21-/t28?,32-,33+,34-,36?/m0/s1
• InChIKey: JTGYUXLDBIDESJ-AQDOAFJCSA-N
• XLogP: 4.35
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 11204826) is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1COC2OCCC21)S(=O)(=O)c1ccc2c(c1)/C(=C/N(C)C1CCCCC1)C(=O)N2.

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

The InChIKey is JTGYUXLDBIDESJ-AQDOAFJCSA-N. The full InChI is InChI=1S/C37H50N4O8S/c1-24(2)20-41(50(45,46)27-14-15-31-29(19-27)30(35(43)38-31)21-40(3)26-12-8-5-9-13-26)22-33(42)32(18-25-10-6-4-7-11-25)39-37(44)49-34-23-48-36-28(34)16-17-47-36/h4,6-7,10-11,14-15,19,21,24,26,28,32-34,36,42H,5,8-9,12-13,16-18,20,22-23H2,1-3H3,(H,38,43)(H,39,44)/b30-21-/t28?,32-,33+,34-,36?/m0/s1.

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

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 710.89 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 [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[[cyclohexyl(methyl)amino]methylidene]-2-oxo-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11204826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).