2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate

C46H54FN4O9PS — CID 170049049

IUPAC2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate
SMILESCOCCOC(=O)[C@H](COC)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H54FN4O9PS/c1-29-35(30-11-6-4-7-12-30)27-50(46(29)21-22-46)44(54)38-19-18-33-13-10-16-36(43(53)51(33)38)48-42(52)40-26-32-25-31(17-20-39(32)62-40)41(47)61(56,60-34-14-8-5-9-15-34)49-37(28-58-3)45(55)59-24-23-57-2/h4-9,11-12,14-15,17,20,25-26,29,33,35-38,41H,10,13,16,18-19,21-24,27-28H2,1-3H3,(H,48,52)(H,49,56)/t29-,33+,35+,36?,37+,38+,41+,61?/m1/s1
InChIKeyLXTBCEKKEMFGPX-YONVDBEZSA-N
MW889.00 g/mol
LogP7.37
Rot. Bonds16

About 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate

2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate (PubChem CID 170049049) has the molecular formula C46H54FN4O9PS and a molecular weight of 889.00 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate.

Molecular Properties

Compound Name2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate
PubChem CID170049049
Molecular FormulaC46H54FN4O9PS
Molecular Weight889.00 g/mol
Exact Mass888.33
IUPAC Name2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate
SMILESCOCCOC(=O)[C@H](COC)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H54FN4O9PS/c1-29-35(30-11-6-4-7-12-30)27-50(46(29)21-22-46)44(54)38-19-18-33-13-10-16-36(43(53)51(33)38)48-42(52)40-26-32-25-31(17-20-39(32)62-40)41(47)61(56,60-34-14-8-5-9-15-34)49-37(28-58-3)45(55)59-24-23-57-2/h4-9,11-12,14-15,17,20,25-26,29,33,35-38,41H,10,13,16,18-19,21-24,27-28H2,1-3H3,(H,48,52)(H,49,56)/t29-,33+,35+,36?,37+,38+,41+,61?/m1/s1
InChIKeyLXTBCEKKEMFGPX-YONVDBEZSA-N
XLogP7.37
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.00
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate?
The IUPAC name of 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate (CID 170049049) is 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate.
What is the SMILES notation for 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate?
The canonical SMILES for 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate is COCCOC(=O)[C@H](COC)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C)C56CC6)N4C3=O)cc2c1.
What is the InChIKey of 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate?
The InChIKey is LXTBCEKKEMFGPX-YONVDBEZSA-N. The full InChI is InChI=1S/C46H54FN4O9PS/c1-29-35(30-11-6-4-7-12-30)27-50(46(29)21-22-46)44(54)38-19-18-33-13-10-16-36(43(53)51(33)38)48-42(52)40-26-32-25-31(17-20-39(32)62-40)41(47)61(56,60-34-14-8-5-9-15-34)49-37(28-58-3)45(55)59-24-23-57-2/h4-9,11-12,14-15,17,20,25-26,29,33,35-38,41H,10,13,16,18-19,21-24,27-28H2,1-3H3,(H,48,52)(H,49,56)/t29-,33+,35+,36?,37+,38+,41+,61?/m1/s1.
What are the key properties of 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate?
2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate has a molecular weight of 889.00 g/mol, XLogP of 7.37, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-methyl-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]-3-methoxypropanoate is sourced from PubChem (CID 170049049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).