2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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

C46H51FN5O9PS — CID 168980620

IUPAC2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H51FN5O9PS/c1-58-22-23-60-45(56)37(28-59-2)50-62(57,61-33-13-7-4-8-14-33)41(47)30-16-19-39-31(24-30)25-40(63-39)42(53)49-36-15-9-12-32-17-18-38(52(32)43(36)54)44(55)51-27-34(29-10-5-3-6-11-29)35(26-48)46(51)20-21-46/h3-8,10-11,13-14,16,19,24-25,32,34-38,41H,9,12,15,17-18,20-23,27-28H2,1-2H3,(H,49,53)(H,50,57)/t32-,34+,35+,36?,37-,38-,41-,62?/m0/s1
InChIKeyVJLFRTHYZHTTPE-OGBVNMNKSA-N
MW899.98 g/mol
LogP6.88
Rot. Bonds16

About 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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-cyano-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 168980620) has the molecular formula C46H51FN5O9PS and a molecular weight of 899.98 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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-cyano-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 CID168980620
Molecular FormulaC46H51FN5O9PS
Molecular Weight899.98 g/mol
Exact Mass899.31
IUPAC Name2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H51FN5O9PS/c1-58-22-23-60-45(56)37(28-59-2)50-62(57,61-33-13-7-4-8-14-33)41(47)30-16-19-39-31(24-30)25-40(63-39)42(53)49-36-15-9-12-32-17-18-38(52(32)43(36)54)44(55)51-27-34(29-10-5-3-6-11-29)35(26-48)46(51)20-21-46/h3-8,10-11,13-14,16,19,24-25,32,34-38,41H,9,12,15,17-18,20-23,27-28H2,1-2H3,(H,49,53)(H,50,57)/t32-,34+,35+,36?,37-,38-,41-,62?/m0/s1
InChIKeyVJLFRTHYZHTTPE-OGBVNMNKSA-N
XLogP6.88
TPSA176.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.98
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-cyano-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-cyano-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-cyano-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 168980620) is 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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-cyano-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-cyano-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#N)C56CC6)N4C3=O)cc2c1.
What is the InChIKey of 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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 VJLFRTHYZHTTPE-OGBVNMNKSA-N. The full InChI is InChI=1S/C46H51FN5O9PS/c1-58-22-23-60-45(56)37(28-59-2)50-62(57,61-33-13-7-4-8-14-33)41(47)30-16-19-39-31(24-30)25-40(63-39)42(53)49-36-15-9-12-32-17-18-38(52(32)43(36)54)44(55)51-27-34(29-10-5-3-6-11-29)35(26-48)46(51)20-21-46/h3-8,10-11,13-14,16,19,24-25,32,34-38,41H,9,12,15,17-18,20-23,27-28H2,1-2H3,(H,49,53)(H,50,57)/t32-,34+,35+,36?,37-,38-,41-,62?/m0/s1.
What are the key properties of 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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-cyano-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 899.98 g/mol, XLogP of 6.88, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6S,7R)-7-cyano-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 168980620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).