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

C37H49N2O12PS — CID 16729728

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 16729728) has the molecular formula C37H49N2O12PS and a molecular weight of 776.84 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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• PubChem CID: 16729728
• Molecular Formula: C37H49N2O12PS
• Molecular Weight: 776.84 g/mol
• Exact Mass: 776.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• SMILES: CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1
• InChI: InChI=1S/C37H49N2O12PS/c1-5-49-52(42,51-30-9-7-6-8-10-30)25-48-29-13-11-27(12-14-29)21-33(38-37(41)50-35-24-47-36-32(35)19-20-46-36)34(40)23-39(22-26(2)3)53(43,44)31-17-15-28(45-4)16-18-31/h6-18,26,32-36,40H,5,19-25H2,1-4H3,(H,38,41)/t32-,33-,34+,35-,36+,52?/m0/s1
• InChIKey: YIFHORVSXHCQSQ-HORDSSBFSA-N
• XLogP: 5.45
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 16729728) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is CCOP(=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is YIFHORVSXHCQSQ-HORDSSBFSA-N. The full InChI is InChI=1S/C37H49N2O12PS/c1-5-49-52(42,51-30-9-7-6-8-10-30)25-48-29-13-11-27(12-14-29)21-33(38-37(41)50-35-24-47-36-32(35)19-20-46-36)34(40)23-39(22-26(2)3)53(43,44)31-17-15-28(45-4)16-18-31/h6-18,26,32-36,40H,5,19-25H2,1-4H3,(H,38,41)/t32-,33-,34+,35-,36+,52?/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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 776.84 g/mol, XLogP of 5.45, 19 rotatable bonds, 2 hydrogen bond donors, and 12 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)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 16729728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).