[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate

C31H42N2O8S — CID 164885984

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 164885984) has the molecular formula C31H42N2O8S and a molecular weight of 602.75 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 164885984
• Molecular Formula: C31H42N2O8S
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)CC[C@@H]2O
• InChI: InChI=1S/C31H42N2O8S/c1-3-20(2)17-33(42(37,38)23-10-11-24-22(16-23)9-12-27(24)34)18-28(35)26(15-21-7-5-4-6-8-21)32-31(36)41-29-19-40-30-25(29)13-14-39-30/h4-8,10-11,16,20,25-30,34-35H,3,9,12-15,17-19H2,1-2H3,(H,32,36)/t20-,25-,26-,27-,28+,29-,30+/m0/s1
• InChIKey: HRBACQIPGZSMKH-YYVMTJSFSA-N
• XLogP: 3.16
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate (CID 164885984) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)CC[C@@H]2O.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is HRBACQIPGZSMKH-YYVMTJSFSA-N. The full InChI is InChI=1S/C31H42N2O8S/c1-3-20(2)17-33(42(37,38)23-10-11-24-22(16-23)9-12-27(24)34)18-28(35)26(15-21-7-5-4-6-8-21)32-31(36)41-29-19-40-30-25(29)13-14-39-30/h4-8,10-11,16,20,25-30,34-35H,3,9,12-15,17-19H2,1-2H3,(H,32,36)/t20-,25-,26-,27-,28+,29-,30+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 602.75 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 164885984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).