propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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

C43H51FN7O8PS — CID 176805977

About propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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 176805977) has the molecular formula C43H51FN7O8PS and a molecular weight of 875.96 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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: 176805977
• Molecular Formula: C43H51FN7O8PS
• Molecular Weight: 875.96 g/mol
• Exact Mass: 875.32
• IUPAC Name: propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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(c6cncnc6N6CCOCC6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C43H51FN7O8PS/c1-3-18-58-43(55)27(2)48-60(56,59-32-9-5-4-6-10-32)38(44)28-12-15-36-29(21-28)22-37(61-36)40(52)47-34-11-7-8-31-13-14-35(51(31)41(34)53)42(54)50-24-30(25-50)33-23-45-26-46-39(33)49-16-19-57-20-17-49/h4-6,9-10,12,15,21-23,26-27,30-31,34-35,38H,3,7-8,11,13-14,16-20,24-25H2,1-2H3,(H,47,52)(H,48,56)/t27-,31-,34-,35-,38+,60?/m0/s1
• InChIKey: TWONQFDAMZIUTH-XXWIEEOISA-N
• XLogP: 5.97
• TPSA: 172.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.96
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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 176805977) is propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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(c6cncnc6N6CCOCC6)C5)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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 TWONQFDAMZIUTH-XXWIEEOISA-N. The full InChI is InChI=1S/C43H51FN7O8PS/c1-3-18-58-43(55)27(2)48-60(56,59-32-9-5-4-6-10-32)38(44)28-12-15-36-29(21-28)22-37(61-36)40(52)47-34-11-7-8-31-13-14-35(51(31)41(34)53)42(54)50-24-30(25-50)33-23-45-26-46-39(33)49-16-19-57-20-17-49/h4-6,9-10,12,15,21-23,26-27,30-31,34-35,38H,3,7-8,11,13-14,16-20,24-25H2,1-2H3,(H,47,52)(H,48,56)/t27-,31-,34-,35-,38+,60?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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 875.96 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(R)-[2-[[(3S,6S,9aS)-3-[3-(4-morpholin-4-ylpyrimidin-5-yl)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 176805977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).