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]phenyl]methylamino]ethyl-chlorophosphinic acid

C31H45ClN3O10PS — CID 58944463

About 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]phenyl]methylamino]ethyl-chlorophosphinic acid

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]phenyl]methylamino]ethyl-chlorophosphinic acid (PubChem CID 58944463) has the molecular formula C31H45ClN3O10PS and a molecular weight of 718.21 g/mol. Its IUPAC name is 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]phenyl]methylamino]ethyl-chlorophosphinic acid.

Molecular Properties

• Compound Name: 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]phenyl]methylamino]ethyl-chlorophosphinic acid
• PubChem CID: 58944463
• Molecular Formula: C31H45ClN3O10PS
• Molecular Weight: 718.21 g/mol
• Exact Mass: 717.23
• IUPAC Name: 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]phenyl]methylamino]ethyl-chlorophosphinic acid
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(CNCCP(=O)(O)Cl)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C31H45ClN3O10PS/c1-21(2)18-35(47(40,41)25-10-8-24(42-3)9-11-25)19-28(36)27(34-31(37)45-29-20-44-30-26(29)12-14-43-30)16-22-4-6-23(7-5-22)17-33-13-15-46(32,38)39/h4-11,21,26-30,33,36H,12-20H2,1-3H3,(H,34,37)(H,38,39)/t26-,27-,28+,29-,30+/m0/s1
• InChIKey: LFPVJOQWUNWGCW-FVYAUOJASA-N
• XLogP: 3.32
• TPSA: 172.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.21
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 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]phenyl]methylamino]ethyl-chlorophosphinic acid?

The IUPAC name of 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]phenyl]methylamino]ethyl-chlorophosphinic acid (CID 58944463) is 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]phenyl]methylamino]ethyl-chlorophosphinic acid.

What is the SMILES notation for 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]phenyl]methylamino]ethyl-chlorophosphinic acid?

The canonical SMILES for 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]phenyl]methylamino]ethyl-chlorophosphinic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(CNCCP(=O)(O)Cl)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

What is the InChIKey of 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]phenyl]methylamino]ethyl-chlorophosphinic acid?

The InChIKey is LFPVJOQWUNWGCW-FVYAUOJASA-N. The full InChI is InChI=1S/C31H45ClN3O10PS/c1-21(2)18-35(47(40,41)25-10-8-24(42-3)9-11-25)19-28(36)27(34-31(37)45-29-20-44-30-26(29)12-14-43-30)16-22-4-6-23(7-5-22)17-33-13-15-46(32,38)39/h4-11,21,26-30,33,36H,12-20H2,1-3H3,(H,34,37)(H,38,39)/t26-,27-,28+,29-,30+/m0/s1.

What are the key properties of 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]phenyl]methylamino]ethyl-chlorophosphinic acid?

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]phenyl]methylamino]ethyl-chlorophosphinic acid has a molecular weight of 718.21 g/mol, XLogP of 3.32, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]phenyl]methylamino]ethyl-chlorophosphinic acid is sourced from PubChem (CID 58944463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).