ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate

C42H58N3O13PS — CID 87933081

About ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate

ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 87933081) has the molecular formula C42H58N3O13PS and a molecular weight of 875.97 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 87933081
• Molecular Formula: C42H58N3O13PS
• Molecular Weight: 875.97 g/mol
• Exact Mass: 875.34
• IUPAC Name: ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)C(C)OP(=O)(CCNCc1ccc(C(C(NC(=O)OC2COC3OCCC23)C(C)O)N(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1
• InChI: InChI=1S/C42H58N3O13PS/c1-7-53-40(47)30(5)57-59(49,58-34-11-9-8-10-12-34)24-22-43-25-31-13-15-32(16-14-31)39(45(26-28(2)3)60(50,51)35-19-17-33(52-6)18-20-35)38(29(4)46)44-42(48)56-37-27-55-41-36(37)21-23-54-41/h8-20,28-30,36-39,41,43,46H,7,21-27H2,1-6H3,(H,44,48)
• InChIKey: HUSUZXAHUYJGHK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 197.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.97
LogP ≤ 5	5.65
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate (CID 87933081) is ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)C(C)OP(=O)(CCNCc1ccc(C(C(NC(=O)OC2COC3OCCC23)C(C)O)N(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1.

What is the InChIKey of ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The InChIKey is HUSUZXAHUYJGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N3O13PS/c1-7-53-40(47)30(5)57-59(49,58-34-11-9-8-10-12-34)24-22-43-25-31-13-15-32(16-14-31)39(45(26-28(2)3)60(50,51)35-19-17-33(52-6)18-20-35)38(29(4)46)44-42(48)56-37-27-55-41-36(37)21-23-54-41/h8-20,28-30,36-39,41,43,46H,7,21-27H2,1-6H3,(H,44,48).

What are the key properties of ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 875.97 g/mol, XLogP of 5.65, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-3-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 87933081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).