[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate

C34H45N3O9S2 — CID 163183334

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate (PubChem CID 163183334) has the molecular formula C34H45N3O9S2 and a molecular weight of 703.88 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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
• PubChem CID: 163183334
• Molecular Formula: C34H45N3O9S2
• Molecular Weight: 703.88 g/mol
• Exact Mass: 703.26
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
• SMILES: Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)cs1
• InChI: InChI=1S/C34H45N3O9S2/c1-21(2)16-37(48(41,42)28-11-7-25(8-12-28)22(3)38)17-31(39)30(36-34(40)46-32-19-45-33-29(32)13-14-43-33)15-24-5-9-27(10-6-24)44-18-26-20-47-23(4)35-26/h5-12,20-22,29-33,38-39H,13-19H2,1-4H3,(H,36,40)/t22-,29-,30-,31+,32-,33+/m0/s1
• InChIKey: FMJNTAVHNLSSOR-XSXYQVDFSA-N
• XLogP: 4.19
• TPSA: 156.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate (CID 163183334) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate is Cc1nc(COc2ccc(C[C@H](NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)cs1.

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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate?

The InChIKey is FMJNTAVHNLSSOR-XSXYQVDFSA-N. The full InChI is InChI=1S/C34H45N3O9S2/c1-21(2)16-37(48(41,42)28-11-7-25(8-12-28)22(3)38)17-31(39)30(36-34(40)46-32-19-45-33-29(32)13-14-43-33)15-24-5-9-27(10-6-24)44-18-26-20-47-23(4)35-26/h5-12,20-22,29-33,38-39H,13-19H2,1-4H3,(H,36,40)/t22-,29-,30-,31+,32-,33+/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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 703.88 g/mol, XLogP of 4.19, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[4-[(1S)-1-hydroxyethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 163183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).