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

C43H60N3O13PS — CID 23651689

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

ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 23651689) has the molecular formula C43H60N3O13PS and a molecular weight of 890.00 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 23651689
• Molecular Formula: C43H60N3O13PS
• Molecular Weight: 890.00 g/mol
• Exact Mass: 889.36
• IUPAC Name: ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@@H](C)OP(=O)(CCNCc1ccc(CC(NC(=O)OCC2COC3OCCC23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1
• InChI: InChI=1S/C43H60N3O13PS/c1-6-54-41(48)31(4)58-60(50,59-36-10-8-7-9-11-36)23-21-44-25-33-14-12-32(13-15-33)24-39(45-43(49)57-29-34-28-56-42-38(34)20-22-55-42)40(47)27-46(26-30(2)3)61(51,52)37-18-16-35(53-5)17-19-37/h7-19,30-31,34,38-40,42,44,47H,6,20-29H2,1-5H3,(H,45,49)/t31-,34?,38?,39?,40-,42?,60?/m1/s1
• InChIKey: FYLPWSXPWKXASH-TXSZOCJNSA-N
• XLogP: 5.38
• TPSA: 197.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.00
LogP ≤ 5	5.38
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 (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate (CID 23651689) is ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate.

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

The canonical SMILES for ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@@H](C)OP(=O)(CCNCc1ccc(CC(NC(=O)OCC2COC3OCCC23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)Oc1ccccc1.

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

The InChIKey is FYLPWSXPWKXASH-TXSZOCJNSA-N. The full InChI is InChI=1S/C43H60N3O13PS/c1-6-54-41(48)31(4)58-60(50,59-36-10-8-7-9-11-36)23-21-44-25-33-14-12-32(13-15-33)24-39(45-43(49)57-29-34-28-56-42-38(34)20-22-55-42)40(47)27-46(26-30(2)3)61(51,52)37-18-16-35(53-5)17-19-37/h7-19,30-31,34,38-40,42,44,47H,6,20-29H2,1-5H3,(H,45,49)/t31-,34?,38?,39?,40-,42?,60?/m1/s1.

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

ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 890.00 g/mol, XLogP of 5.38, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[[4-[(3R)-2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ylmethoxycarbonylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 23651689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).