ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate

C39H58N3O14PS — CID 149190627

About ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate

ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate (PubChem CID 149190627) has the molecular formula C39H58N3O14PS and a molecular weight of 855.94 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate
• PubChem CID: 149190627
• Molecular Formula: C39H58N3O14PS
• Molecular Weight: 855.94 g/mol
• Exact Mass: 855.34
• IUPAC Name: ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@H](C)OP(=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)ON1CCCCC1
• InChI: InChI=1S/C39H58N3O14PS/c1-6-50-37(44)28(4)55-57(46,56-41-19-8-7-9-20-41)26-53-31-12-10-29(11-13-31)22-34(40-39(45)54-36-25-52-38-33(36)18-21-51-38)35(43)24-42(23-27(2)3)58(47,48)32-16-14-30(49-5)15-17-32/h10-17,27-28,33-36,38,43H,6-9,18-26H2,1-5H3,(H,40,45)/t28-,33-,34-,35+,36-,38+,57?/m0/s1
• InChIKey: XCTDSLUINWWNIL-MTCUEIRFSA-N
• XLogP: 4.72
• TPSA: 197.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.94
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate (CID 149190627) is ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=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)ON1CCCCC1.

What is the InChIKey of ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate?

The InChIKey is XCTDSLUINWWNIL-MTCUEIRFSA-N. The full InChI is InChI=1S/C39H58N3O14PS/c1-6-50-37(44)28(4)55-57(46,56-41-19-8-7-9-20-41)26-53-31-12-10-29(11-13-31)22-34(40-39(45)54-36-25-52-38-33(36)18-21-51-38)35(43)24-42(23-27(2)3)58(47,48)32-16-14-30(49-5)15-17-32/h10-17,27-28,33-36,38,43H,6-9,18-26H2,1-5H3,(H,40,45)/t28-,33-,34-,35+,36-,38+,57?/m0/s1.

What are the key properties of ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate?

ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate has a molecular weight of 855.94 g/mol, XLogP of 4.72, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-piperidin-1-yloxyphosphoryl]oxypropanoate is sourced from PubChem (CID 149190627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).