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

C39H49N5O10S — CID 135442897

About [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 135442897) has the molecular formula C39H49N5O10S and a molecular weight of 779.91 g/mol. Its IUPAC name is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 135442897
• Molecular Formula: C39H49N5O10S
• Molecular Weight: 779.91 g/mol
• Exact Mass: 779.32
• IUPAC Name: [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1cnc(C/N=C/c2c(O)[nH]c3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]4COC5OCCC54)cc23)c(OC)c1C
• InChI: InChI=1S/C39H49N5O10S/c1-23(2)20-44(21-33(45)31(15-25-9-7-6-8-10-25)43-39(47)54-35-22-53-38-27(35)13-14-52-38)55(48,49)26-11-12-30-28(16-26)29(37(46)42-30)17-40-18-32-36(51-5)24(3)34(50-4)19-41-32/h6-12,16-17,19,23,27,31,33,35,38,42,45-46H,13-15,18,20-22H2,1-5H3,(H,43,47)/b40-17+/t27?,31-,33+,35-,38?/m0/s1
• InChIKey: SVRKRDCNOGMSJT-VVLMKIGMSA-N
• XLogP: 4.32
• TPSA: 194.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-4-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 135442897) is [(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1cnc(C/N=C/c2c(O)[nH]c3ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc4ccccc4)NC(=O)O[C@H]4COC5OCCC54)cc23)c(OC)c1C.

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

The InChIKey is SVRKRDCNOGMSJT-VVLMKIGMSA-N. The full InChI is InChI=1S/C39H49N5O10S/c1-23(2)20-44(21-33(45)31(15-25-9-7-6-8-10-25)43-39(47)54-35-22-53-38-27(35)13-14-52-38)55(48,49)26-11-12-30-28(16-26)29(37(46)42-30)17-40-18-32-36(51-5)24(3)34(50-4)19-41-32/h6-12,16-17,19,23,27,31,33,35,38,42,45-46H,13-15,18,20-22H2,1-5H3,(H,43,47)/b40-17+/t27?,31-,33+,35-,38?/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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 779.91 g/mol, XLogP of 4.32, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[3-[(3,5-dimethoxy-4-methyl-2-pyridinyl)methyliminomethyl]-2-hydroxy-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 135442897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).