propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C43H49FN5O7PS — CID 176806315

About propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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 176806315) has the molecular formula C43H49FN5O7PS and a molecular weight of 829.93 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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: 176806315
• Molecular Formula: C43H49FN5O7PS
• Molecular Weight: 829.93 g/mol
• Exact Mass: 829.31
• IUPAC Name: propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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(F)c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)CC56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C43H49FN5O7PS/c1-3-21-55-42(53)27(2)47-57(54,56-33-11-5-4-6-12-33)38(44)28-14-17-36-30(22-28)23-37(58-36)39(50)46-34-13-7-10-32-15-16-35(49(32)40(34)51)41(52)48-26-31(24-43(48)18-19-43)29-9-8-20-45-25-29/h4-6,8-9,11-12,14,17,20,22-23,25,27,31-32,34-35,38H,3,7,10,13,15-16,18-19,21,24,26H2,1-2H3,(H,46,50)(H,47,54)/t27-,31?,32-,34-,35-,38?,57?/m0/s1
• InChIKey: GDYMGBATGQWTBG-QALZGVNWSA-N
• XLogP: 7.66
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.93
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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 176806315) is propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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(F)c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)CC56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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 GDYMGBATGQWTBG-QALZGVNWSA-N. The full InChI is InChI=1S/C43H49FN5O7PS/c1-3-21-55-42(53)27(2)47-57(54,56-33-11-5-4-6-12-33)38(44)28-14-17-36-30(22-28)23-37(58-36)39(50)46-34-13-7-10-32-15-16-35(49(32)40(34)51)41(52)48-26-31(24-43(48)18-19-43)29-9-8-20-45-25-29/h4-6,8-9,11-12,14,17,20,22-23,25,27,31-32,34-35,38H,3,7,10,13,15-16,18-19,21,24,26H2,1-2H3,(H,46,50)(H,47,54)/t27-,31?,32-,34-,35-,38?,57?/m0/s1.

What are the key properties of propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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 829.93 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[[2-[[(3S,6S,9aS)-5-oxo-3-(6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl)-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 176806315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).