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

C34H46N4O8S — CID 135501043

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-methylpropyliminomethyl)-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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 135501043) has the molecular formula C34H46N4O8S and a molecular weight of 670.83 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-methylpropyliminomethyl)-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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 135501043
• Molecular Formula: C34H46N4O8S
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.30
• 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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)C/N=C/c1c(O)[nH]c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3COC4OCCC43)cc12
• InChI: InChI=1S/C34H46N4O8S/c1-21(2)16-35-17-27-26-15-24(10-11-28(26)36-32(27)40)47(42,43)38(18-22(3)4)19-30(39)29(14-23-8-6-5-7-9-23)37-34(41)46-31-20-45-33-25(31)12-13-44-33/h5-11,15,17,21-22,25,29-31,33,36,39-40H,12-14,16,18-20H2,1-4H3,(H,37,41)/b35-17+/t25?,29-,30+,31-,33?/m0/s1
• InChIKey: POAPBTWANKOEGC-QHMIMMROSA-N
• XLogP: 4.05
• TPSA: 162.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-methylpropyliminomethyl)-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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 135501043) 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-methylpropyliminomethyl)-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-methylpropyliminomethyl)-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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)C/N=C/c1c(O)[nH]c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3COC4OCCC43)cc12.

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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is POAPBTWANKOEGC-QHMIMMROSA-N. The full InChI is InChI=1S/C34H46N4O8S/c1-21(2)16-35-17-27-26-15-24(10-11-28(26)36-32(27)40)47(42,43)38(18-22(3)4)19-30(39)29(14-23-8-6-5-7-9-23)37-34(41)46-31-20-45-33-25(31)12-13-44-33/h5-11,15,17,21-22,25,29-31,33,36,39-40H,12-14,16,18-20H2,1-4H3,(H,37,41)/b35-17+/t25?,29-,30+,31-,33?/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-methylpropyliminomethyl)-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-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 670.83 g/mol, XLogP of 4.05, 14 rotatable bonds, 4 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)-3-hydroxy-4-[[2-hydroxy-3-(2-methylpropyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 135501043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).