[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

C37H46N4O8S — CID 11607259

IUPAC[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2occ(CNCCc3ccccn3)c2c1
InChIInChI=1S/C37H46N4O8S/c1-25(2)21-41(50(44,45)29-11-12-34-31(19-29)27(23-47-34)20-38-16-13-28-10-6-7-15-39-28)22-33(42)32(18-26-8-4-3-5-9-26)40-37(43)49-35-24-48-36-30(35)14-17-46-36/h3-12,15,19,23,25,30,32-33,35-36,38,42H,13-14,16-18,20-22,24H2,1-2H3,(H,40,43)/t30-,32-,33+,35?,36+/m0/s1
InChIKeyCFRMZUOYSVMTGF-VEBWBSSRSA-N
MW706.86 g/mol
LogP4.27
Rot. Bonds16

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 11607259) has the molecular formula C37H46N4O8S and a molecular weight of 706.86 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID11607259
Molecular FormulaC37H46N4O8S
Molecular Weight706.86 g/mol
Exact Mass706.30
IUPAC Name[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2occ(CNCCc3ccccn3)c2c1
InChIInChI=1S/C37H46N4O8S/c1-25(2)21-41(50(44,45)29-11-12-34-31(19-29)27(23-47-34)20-38-16-13-28-10-6-7-15-39-28)22-33(42)32(18-26-8-4-3-5-9-26)40-37(43)49-35-24-48-36-30(35)14-17-46-36/h3-12,15,19,23,25,30,32-33,35-36,38,42H,13-14,16-18,20-22,24H2,1-2H3,(H,40,43)/t30-,32-,33+,35?,36+/m0/s1
InChIKeyCFRMZUOYSVMTGF-VEBWBSSRSA-N
XLogP4.27
TPSA152.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.86
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 11607259) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2occ(CNCCc3ccccn3)c2c1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is CFRMZUOYSVMTGF-VEBWBSSRSA-N. The full InChI is InChI=1S/C37H46N4O8S/c1-25(2)21-41(50(44,45)29-11-12-34-31(19-29)27(23-47-34)20-38-16-13-28-10-6-7-15-39-28)22-33(42)32(18-26-8-4-3-5-9-26)40-37(43)49-35-24-48-36-30(35)14-17-46-36/h3-12,15,19,23,25,30,32-33,35-36,38,42H,13-14,16-18,20-22,24H2,1-2H3,(H,40,43)/t30-,32-,33+,35?,36+/m0/s1.
What are the key properties of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 706.86 g/mol, XLogP of 4.27, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[3-[(2-pyridin-2-ylethylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11607259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).