propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C44H51FN7O7PS — CID 176807886

About propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 176807886) has the molecular formula C44H51FN7O7PS and a molecular weight of 871.97 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 176807886
• Molecular Formula: C44H51FN7O7PS
• Molecular Weight: 871.97 g/mol
• Exact Mass: 871.33
• IUPAC Name: propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-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]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6cncnc6N6CCC6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C44H51FN7O7PS/c1-3-16-58-44(56)26(2)49-60(57,59-33-8-5-4-6-9-33)39(45)27-10-13-37-30(17-27)21-38(61-37)41(53)48-35-20-29-18-28(29)19-32-11-12-36(52(32)42(35)54)43(55)51-23-31(24-51)34-22-46-25-47-40(34)50-14-7-15-50/h4-6,8-10,13,17,21-22,25-26,28-29,31-32,35-36,39H,3,7,11-12,14-16,18-20,23-24H2,1-2H3,(H,48,53)(H,49,57)/t26-,28+,29-,32+,35-,36-,39?,60?/m0/s1
• InChIKey: RVISVMMNDKZZLU-YGMXJHNVSA-N
• XLogP: 6.59
• TPSA: 163.37 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	871.97
LogP ≤ 5	6.59
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-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 176807886) is propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-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]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6cncnc6N6CCC6)C5)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RVISVMMNDKZZLU-YGMXJHNVSA-N. The full InChI is InChI=1S/C44H51FN7O7PS/c1-3-16-58-44(56)26(2)49-60(57,59-33-8-5-4-6-9-33)39(45)27-10-13-37-30(17-27)21-38(61-37)41(53)48-35-20-29-18-28(29)19-32-11-12-36(52(32)42(35)54)43(55)51-23-31(24-51)34-22-46-25-47-40(34)50-14-7-15-50/h4-6,8-10,13,17,21-22,25-26,28-29,31-32,35-36,39H,3,7,11-12,14-16,18-20,23-24H2,1-2H3,(H,48,53)(H,49,57)/t26-,28+,29-,32+,35-,36-,39?,60?/m0/s1.

What are the key properties of propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 871.97 g/mol, XLogP of 6.59, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)pyrimidin-5-yl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 176807886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).