propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C46H51FN5O7PS — CID 168980800

IUPACpropyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H51FN5O7PS/c1-3-23-58-45(56)29(2)50-60(57,59-35-15-8-5-9-16-35)41(47)31-17-20-39-33(24-31)25-40(61-39)42(53)49-27-32-13-10-14-34-18-19-38(52(34)43(32)54)44(55)51-28-36(30-11-6-4-7-12-30)37(26-48)46(51)21-22-46/h4-9,11-12,15-17,20,24-25,29,32,34,36-38,41H,3,10,13-14,18-19,21-23,27-28H2,1-2H3,(H,49,53)(H,50,57)/t29-,32?,34-,36-,37-,38-,41-,60?/m0/s1
InChIKeyOUHNFFRXWWILAI-HIYLQTESSA-N
MW867.98 g/mol
LogP8.26
Rot. Bonds14

About propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 168980800) has the molecular formula C46H51FN5O7PS and a molecular weight of 867.98 g/mol. Its IUPAC name is propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID168980800
Molecular FormulaC46H51FN5O7PS
Molecular Weight867.98 g/mol
Exact Mass867.32
IUPAC Namepropyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1
InChIInChI=1S/C46H51FN5O7PS/c1-3-23-58-45(56)29(2)50-60(57,59-35-15-8-5-9-16-35)41(47)31-17-20-39-33(24-31)25-40(61-39)42(53)49-27-32-13-10-14-34-18-19-38(52(34)43(32)54)44(55)51-28-36(30-11-6-4-7-12-30)37(26-48)46(51)21-22-46/h4-9,11-12,15-17,20,24-25,29,32,34,36-38,41H,3,10,13-14,18-19,21-23,27-28H2,1-2H3,(H,49,53)(H,50,57)/t29-,32?,34-,36-,37-,38-,41-,60?/m0/s1
InChIKeyOUHNFFRXWWILAI-HIYLQTESSA-N
XLogP8.26
TPSA158.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.98
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 168980800) is propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6ccccc6)[C@H](C#N)C56CC6)N4C3=O)cc2c1.
What is the InChIKey of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is OUHNFFRXWWILAI-HIYLQTESSA-N. The full InChI is InChI=1S/C46H51FN5O7PS/c1-3-23-58-45(56)29(2)50-60(57,59-35-15-8-5-9-16-35)41(47)31-17-20-39-33(24-31)25-40(61-39)42(53)49-27-32-13-10-14-34-18-19-38(52(34)43(32)54)44(55)51-28-36(30-11-6-4-7-12-30)37(26-48)46(51)21-22-46/h4-9,11-12,15-17,20,24-25,29,32,34,36-38,41H,3,10,13-14,18-19,21-23,27-28H2,1-2H3,(H,49,53)(H,50,57)/t29-,32?,34-,36-,37-,38-,41-,60?/m0/s1.
What are the key properties of propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 867.98 g/mol, XLogP of 8.26, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[(S)-[2-[[(3S,9aS)-3-[(6R,7S)-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]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168980800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).