ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate

C42H58N3O12P — CID 89338443

About ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 89338443) has the molecular formula C42H58N3O12P and a molecular weight of 827.91 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 89338443
• Molecular Formula: C42H58N3O12P
• Molecular Weight: 827.91 g/mol
• Exact Mass: 827.38
• IUPAC Name: ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@H](C)OP(=O)(CCNCc1ccc(C[C@H](NC(=O)OC2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)Oc2ccc(OC)cc2)cc1)Oc1ccccc1
• InChI: InChI=1S/C42H58N3O12P/c1-6-51-40(47)30(4)56-58(49,57-35-10-8-7-9-11-35)23-21-43-25-32-14-12-31(13-15-32)24-37(44-42(48)54-39-28-53-41-36(39)20-22-52-41)38(46)27-45(26-29(2)3)55-34-18-16-33(50-5)17-19-34/h7-19,29-30,36-39,41,43,46H,6,20-28H2,1-5H3,(H,44,48)/t30-,36-,37-,38+,39?,41+,58?/m0/s1
• InChIKey: HIFCNVHOFJCVFE-FOMSGFPISA-N
• XLogP: 5.74
• TPSA: 172.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.91
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate (CID 89338443) is ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(CCNCc1ccc(C[C@H](NC(=O)OC2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)Oc2ccc(OC)cc2)cc1)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The InChIKey is HIFCNVHOFJCVFE-FOMSGFPISA-N. The full InChI is InChI=1S/C42H58N3O12P/c1-6-51-40(47)30(4)56-58(49,57-35-10-8-7-9-11-35)23-21-43-25-32-14-12-31(13-15-32)24-37(44-42(48)54-39-28-53-41-36(39)20-22-52-41)38(46)27-45(26-29(2)3)55-34-18-16-33(50-5)17-19-34/h7-19,29-30,36-39,41,43,46H,6,20-28H2,1-5H3,(H,44,48)/t30-,36-,37-,38+,39?,41+,58?/m0/s1.

What are the key properties of ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 827.91 g/mol, XLogP of 5.74, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[[4-[(2S,3R)-2-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenoxy)-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 89338443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).