[(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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

C37H44N4O9S — CID 11700455

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-3-ylacetyl)amino]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(CNC(=O)Cc3cccnc3)c2c1
InChIInChI=1S/C37H44N4O9S/c1-24(2)20-41(21-32(42)31(15-25-7-4-3-5-8-25)40-37(44)50-34-23-49-36-29(34)12-14-47-36)51(45,46)28-10-11-33-30(17-28)27(22-48-33)19-39-35(43)16-26-9-6-13-38-18-26/h3-11,13,17-18,22,24,29,31-32,34,36,42H,12,14-16,19-21,23H2,1-2H3,(H,39,43)(H,40,44)/t29-,31-,32+,34?,36+/m0/s1
InChIKeyQWMHKJMFWKNGHP-HAIBLOKFSA-N
MW720.85 g/mol
LogP3.79
Rot. Bonds15

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-3-ylacetyl)amino]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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 11700455) has the molecular formula C37H44N4O9S and a molecular weight of 720.85 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-3-ylacetyl)amino]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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID11700455
Molecular FormulaC37H44N4O9S
Molecular Weight720.85 g/mol
Exact Mass720.28
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-3-ylacetyl)amino]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(CNC(=O)Cc3cccnc3)c2c1
InChIInChI=1S/C37H44N4O9S/c1-24(2)20-41(21-32(42)31(15-25-7-4-3-5-8-25)40-37(44)50-34-23-49-36-29(34)12-14-47-36)51(45,46)28-10-11-33-30(17-28)27(22-48-33)19-39-35(43)16-26-9-6-13-38-18-26/h3-11,13,17-18,22,24,29,31-32,34,36,42H,12,14-16,19-21,23H2,1-2H3,(H,39,43)(H,40,44)/t29-,31-,32+,34?,36+/m0/s1
InChIKeyQWMHKJMFWKNGHP-HAIBLOKFSA-N
XLogP3.79
TPSA169.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.85
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-3-ylacetyl)amino]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-3-ylacetyl)amino]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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 11700455) 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-3-ylacetyl)amino]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-3-ylacetyl)amino]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-3-ylacetyl)amino]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(CNC(=O)Cc3cccnc3)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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is QWMHKJMFWKNGHP-HAIBLOKFSA-N. The full InChI is InChI=1S/C37H44N4O9S/c1-24(2)20-41(21-32(42)31(15-25-7-4-3-5-8-25)40-37(44)50-34-23-49-36-29(34)12-14-47-36)51(45,46)28-10-11-33-30(17-28)27(22-48-33)19-39-35(43)16-26-9-6-13-38-18-26/h3-11,13,17-18,22,24,29,31-32,34,36,42H,12,14-16,19-21,23H2,1-2H3,(H,39,43)(H,40,44)/t29-,31-,32+,34?,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-3-ylacetyl)amino]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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 720.85 g/mol, XLogP of 3.79, 15 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-3-ylacetyl)amino]methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11700455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).