[(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C33H37FN5O6PS — CID 176807889

About [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 176807889) has the molecular formula C33H37FN5O6PS and a molecular weight of 681.73 g/mol. Its IUPAC name is [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 176807889
• Molecular Formula: C33H37FN5O6PS
• Molecular Weight: 681.73 g/mol
• Exact Mass: 681.22
• IUPAC Name: [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC(c4cnccc4N4CCC4)C3)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C33H37FN5O6PS/c34-30(46(43,44)45)18-2-5-28-21(10-18)14-29(47-28)31(40)36-25-13-20-11-19(20)12-23-3-4-27(39(23)32(25)41)33(42)38-16-22(17-38)24-15-35-7-6-26(24)37-8-1-9-37/h2,5-7,10,14-15,19-20,22-23,25,27,30H,1,3-4,8-9,11-13,16-17H2,(H,36,40)(H2,43,44,45)/t19-,20+,23-,25+,27+,30+/m1/s1
• InChIKey: DKYNWLDROBYNKK-WEVCWECRSA-N
• XLogP: 4.17
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The IUPAC name of [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 176807889) is [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

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

The canonical SMILES for [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is O=C(N[C@H]1C[C@@H]2C[C@@H]2C[C@H]2CC[C@@H](C(=O)N3CC(c4cnccc4N4CCC4)C3)N2C1=O)c1cc2cc([C@@H](F)P(=O)(O)O)ccc2s1.

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

The InChIKey is DKYNWLDROBYNKK-WEVCWECRSA-N. The full InChI is InChI=1S/C33H37FN5O6PS/c34-30(46(43,44)45)18-2-5-28-21(10-18)14-29(47-28)31(40)36-25-13-20-11-19(20)12-23-3-4-27(39(23)32(25)41)33(42)38-16-22(17-38)24-15-35-7-6-26(24)37-8-1-9-37/h2,5-7,10,14-15,19-20,22-23,25,27,30H,1,3-4,8-9,11-13,16-17H2,(H,36,40)(H2,43,44,45)/t19-,20+,23-,25+,27+,30+/m1/s1.

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

[(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 681.73 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[[(1R,3R,5S,7S,10S)-10-[3-[4-(azetidin-1-yl)-3-pyridinyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 176807889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).