propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate

C44H49FN7O7PS — CID 176806184

About propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate

propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate (PubChem CID 176806184) has the molecular formula C44H49FN7O7PS and a molecular weight of 869.96 g/mol. Its IUPAC name is propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate
• PubChem CID: 176806184
• Molecular Formula: C44H49FN7O7PS
• Molecular Weight: 869.96 g/mol
• Exact Mass: 869.31
• IUPAC Name: propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6N6CC(C#N)C6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C44H49FN7O7PS/c1-3-18-58-44(56)27(2)49-60(57,59-33-9-5-4-6-10-33)40(45)29-12-15-38-30(19-29)20-39(61-38)41(53)48-35-11-7-8-32-13-14-37(52(32)42(35)54)43(55)51-25-31(26-51)34-22-47-17-16-36(34)50-23-28(21-46)24-50/h4-6,9-10,12,15-17,19-20,22,27-28,31-32,35,37,40H,3,7-8,11,13-14,18,23-26H2,1-2H3,(H,48,53)(H,49,57)/t27-,32-,35-,37-,40-,60?/m0/s1
• InChIKey: HLISFWQTPOVSSE-KLBJLHAJSA-N
• XLogP: 6.70
• TPSA: 174.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.96
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate?

The IUPAC name of propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate (CID 176806184) is propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@H](F)c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cnccc6N6CC(C#N)C6)C5)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate?

The InChIKey is HLISFWQTPOVSSE-KLBJLHAJSA-N. The full InChI is InChI=1S/C44H49FN7O7PS/c1-3-18-58-44(56)27(2)49-60(57,59-33-9-5-4-6-10-33)40(45)29-12-15-38-30(19-29)20-39(61-38)41(53)48-35-11-7-8-32-13-14-37(52(32)42(35)54)43(55)51-25-31(26-51)34-22-47-17-16-36(34)50-23-28(21-46)24-50/h4-6,9-10,12,15-17,19-20,22,27-28,31-32,35,37,40H,3,7-8,11,13-14,18,23-26H2,1-2H3,(H,48,53)(H,49,57)/t27-,32-,35-,37-,40-,60?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate?

propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate has a molecular weight of 869.96 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(S)-[2-[[(3S,6S,9aS)-3-[3-[4-(3-cyanoazetidin-1-yl)-3-pyridinyl]azetidine-1-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]propanoate is sourced from PubChem (CID 176806184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).