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

C36H42N4O9S — CID 11542153

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-[(pyridine-3-carbonylamino)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)c3cccnc3)c2c1
InChIInChI=1S/C36H42N4O9S/c1-23(2)19-40(50(44,45)27-10-11-32-29(16-27)26(21-47-32)18-38-34(42)25-9-6-13-37-17-25)20-31(41)30(15-24-7-4-3-5-8-24)39-36(43)49-33-22-48-35-28(33)12-14-46-35/h3-11,13,16-17,21,23,28,30-31,33,35,41H,12,14-15,18-20,22H2,1-2H3,(H,38,42)(H,39,43)/t28-,30-,31+,33?,35+/m0/s1
InChIKeyVPTRLPFWBJTZGO-JWBAWCGXSA-N
MW706.82 g/mol
LogP3.86
Rot. Bonds14

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-[(pyridine-3-carbonylamino)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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 11542153) has the molecular formula C36H42N4O9S and a molecular weight of 706.82 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-[(pyridine-3-carbonylamino)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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID11542153
Molecular FormulaC36H42N4O9S
Molecular Weight706.82 g/mol
Exact Mass706.27
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-[(pyridine-3-carbonylamino)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)c3cccnc3)c2c1
InChIInChI=1S/C36H42N4O9S/c1-23(2)19-40(50(44,45)27-10-11-32-29(16-27)26(21-47-32)18-38-34(42)25-9-6-13-37-17-25)20-31(41)30(15-24-7-4-3-5-8-24)39-36(43)49-33-22-48-35-28(33)12-14-46-35/h3-11,13,16-17,21,23,28,30-31,33,35,41H,12,14-15,18-20,22H2,1-2H3,(H,38,42)(H,39,43)/t28-,30-,31+,33?,35+/m0/s1
InChIKeyVPTRLPFWBJTZGO-JWBAWCGXSA-N
XLogP3.86
TPSA169.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.82
LogP ≤ 53.86
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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(pyridine-3-carbonylamino)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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 11542153) 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-[(pyridine-3-carbonylamino)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-[(pyridine-3-carbonylamino)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-[(pyridine-3-carbonylamino)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)c3cccnc3)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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is VPTRLPFWBJTZGO-JWBAWCGXSA-N. The full InChI is InChI=1S/C36H42N4O9S/c1-23(2)19-40(50(44,45)27-10-11-32-29(16-27)26(21-47-32)18-38-34(42)25-9-6-13-37-17-25)20-31(41)30(15-24-7-4-3-5-8-24)39-36(43)49-33-22-48-35-28(33)12-14-46-35/h3-11,13,16-17,21,23,28,30-31,33,35,41H,12,14-15,18-20,22H2,1-2H3,(H,38,42)(H,39,43)/t28-,30-,31+,33?,35+/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-[(pyridine-3-carbonylamino)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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 706.82 g/mol, XLogP of 3.86, 14 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-[(pyridine-3-carbonylamino)methyl]-1-benzofuran-5-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11542153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).