ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate

C43H58N3O13PS — CID 16729828

About ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 16729828) has the molecular formula C43H58N3O13PS and a molecular weight of 887.99 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 16729828
• Molecular Formula: C43H58N3O13PS
• Molecular Weight: 887.99 g/mol
• Exact Mass: 887.34
• IUPAC Name: ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@H](C)OP(=O)(Cc1ccc2c(c1)CCN(C[C@H](NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C2)Oc1ccccc1
• InChI: InChI=1S/C43H58N3O13PS/c1-6-54-41(48)30(4)58-60(50,59-35-10-8-7-9-11-35)28-31-12-13-33-24-45(20-18-32(33)22-31)25-38(44-43(49)57-40-27-56-42-37(40)19-21-55-42)39(47)26-46(23-29(2)3)61(51,52)36-16-14-34(53-5)15-17-36/h7-17,22,29-30,37-40,42,47H,6,18-21,23-28H2,1-5H3,(H,44,49)/t30-,37-,38-,39+,40-,42+,60?/m0/s1
• InChIKey: HGYQRQRHKRZUDH-PNWQTETCSA-N
• XLogP: 5.36
• TPSA: 188.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate (CID 16729828) is ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(Cc1ccc2c(c1)CCN(C[C@H](NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)C2)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate?

The InChIKey is HGYQRQRHKRZUDH-PNWQTETCSA-N. The full InChI is InChI=1S/C43H58N3O13PS/c1-6-54-41(48)30(4)58-60(50,59-35-10-8-7-9-11-35)28-31-12-13-33-24-45(20-18-32(33)22-31)25-38(44-43(49)57-40-27-56-42-37(40)19-21-55-42)39(47)26-46(23-29(2)3)61(51,52)36-16-14-34(53-5)15-17-36/h7-17,22,29-30,37-40,42,47H,6,18-21,23-28H2,1-5H3,(H,44,49)/t30-,37-,38-,39+,40-,42+,60?/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate?

ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 887.99 g/mol, XLogP of 5.36, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[(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]-3,4-dihydro-1H-isoquinolin-6-yl]methyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 16729828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).