propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate

C48H54F2N5O9PS — CID 176807568

About propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate

propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 176807568) has the molecular formula C48H54F2N5O9PS and a molecular weight of 946.02 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 176807568
• Molecular Formula: C48H54F2N5O9PS
• Molecular Weight: 946.02 g/mol
• Exact Mass: 945.33
• IUPAC Name: propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate
• SMILES: CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C48H54F2N5O9PS/c1-29(2)63-47(60)39(21-30-9-5-3-6-10-30)52-65(61,64-37-11-7-4-8-12-37)48(49,50)35-13-16-41-33(23-35)26-42(66-41)43(56)51-38-25-32-22-31(32)24-36-14-15-40(55(36)45(38)58)46(59)54-27-34(28-54)44(57)53-17-19-62-20-18-53/h3-13,16,23,26,29,31-32,34,36,38-40H,14-15,17-22,24-25,27-28H2,1-2H3,(H,51,56)(H,52,61)/t31-,32+,36-,38+,39+,40+,65?/m1/s1
• InChIKey: AEIYZTWFXHUQDQ-UKSLGPOHSA-N
• XLogP: 6.58
• TPSA: 163.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.02
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 176807568) is propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate is CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccccc1)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(C(=O)N6CCOCC6)C5)N4C3=O)cc2c1.

What is the InChIKey of propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate?

The InChIKey is AEIYZTWFXHUQDQ-UKSLGPOHSA-N. The full InChI is InChI=1S/C48H54F2N5O9PS/c1-29(2)63-47(60)39(21-30-9-5-3-6-10-30)52-65(61,64-37-11-7-4-8-12-37)48(49,50)35-13-16-41-33(23-35)26-42(66-41)43(56)51-38-25-32-22-31(32)24-36-14-15-40(55(36)45(38)58)46(59)54-27-34(28-54)44(57)53-17-19-62-20-18-53/h3-13,16,23,26,29,31-32,34,36,38-40H,14-15,17-22,24-25,27-28H2,1-2H3,(H,51,56)(H,52,61)/t31-,32+,36-,38+,39+,40+,65?/m1/s1.

What are the key properties of propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate?

propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 946.02 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 176807568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).