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

C37H51N5O8S — CID 135421408

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

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 135421408) has the molecular formula C37H51N5O8S and a molecular weight of 725.91 g/mol. Its IUPAC name is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 135421408
• Molecular Formula: C37H51N5O8S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.35
• IUPAC Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-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)c1ccc2[nH]c(O)c(/C=N/CCC3CCCN3C)c2c1
• InChI: InChI=1S/C37H51N5O8S/c1-24(2)21-42(22-33(43)32(18-25-8-5-4-6-9-25)40-37(45)50-34-23-49-36-28(34)14-17-48-36)51(46,47)27-11-12-31-29(19-27)30(35(44)39-31)20-38-15-13-26-10-7-16-41(26)3/h4-6,8-9,11-12,19-20,24,26,28,32-34,36,39,43-44H,7,10,13-18,21-23H2,1-3H3,(H,40,45)/b38-20+/t26?,28?,32-,33+,34-,36?/m0/s1
• InChIKey: FTBKDBJAJTYNGF-UDEZIVTESA-N
• XLogP: 3.88
• TPSA: 166.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 135421408) is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-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)c1ccc2[nH]c(O)c(/C=N/CCC3CCCN3C)c2c1.

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

The InChIKey is FTBKDBJAJTYNGF-UDEZIVTESA-N. The full InChI is InChI=1S/C37H51N5O8S/c1-24(2)21-42(22-33(43)32(18-25-8-5-4-6-9-25)40-37(45)50-34-23-49-36-28(34)14-17-48-36)51(46,47)27-11-12-31-29(19-27)30(35(44)39-31)20-38-15-13-26-10-7-16-41(26)3/h4-6,8-9,11-12,19-20,24,26,28,32-34,36,39,43-44H,7,10,13-18,21-23H2,1-3H3,(H,40,45)/b38-20+/t26?,28?,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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 725.91 g/mol, XLogP of 3.88, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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)-3-hydroxy-4-[[2-hydroxy-3-[2-(1-methylpyrrolidin-2-yl)ethyliminomethyl]-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 135421408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).