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

C27H31F3N5O7PS — CID 176807808

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

[[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 176807808) has the molecular formula C27H31F3N5O7PS and a molecular weight of 657.61 g/mol. Its IUPAC name is [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• PubChem CID: 176807808
• Molecular Formula: C27H31F3N5O7PS
• Molecular Weight: 657.61 g/mol
• Exact Mass: 657.16
• IUPAC Name: [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
• SMILES: NC(=O)N1C[C@H](NC(=O)[C@@H]2CC[C@@H]3C[C@H]4C[C@H]4C[C@H](NC(=O)c4cc5cc(C(F)P(=O)(O)O)ccc5s4)C(=O)N32)C(F)(F)C1
• InChI: InChI=1S/C27H31F3N5O7PS/c28-22(43(40,41)42)12-1-4-19-15(5-12)9-20(44-19)24(37)32-17-8-14-6-13(14)7-16-2-3-18(35(16)25(17)38)23(36)33-21-10-34(26(31)39)11-27(21,29)30/h1,4-5,9,13-14,16-18,21-22H,2-3,6-8,10-11H2,(H2,31,39)(H,32,37)(H,33,36)(H2,40,41,42)/t13-,14+,16-,17+,18+,21+,22?/m1/s1
• InChIKey: JTCDYCKZEZBXAE-RNBZKVSESA-N
• XLogP: 2.45
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 176807808) is [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-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 [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is NC(=O)N1C[C@H](NC(=O)[C@@H]2CC[C@@H]3C[C@H]4C[C@H]4C[C@H](NC(=O)c4cc5cc(C(F)P(=O)(O)O)ccc5s4)C(=O)N32)C(F)(F)C1.

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

The InChIKey is JTCDYCKZEZBXAE-RNBZKVSESA-N. The full InChI is InChI=1S/C27H31F3N5O7PS/c28-22(43(40,41)42)12-1-4-19-15(5-12)9-20(44-19)24(37)32-17-8-14-6-13(14)7-16-2-3-18(35(16)25(17)38)23(36)33-21-10-34(26(31)39)11-27(21,29)30/h1,4-5,9,13-14,16-18,21-22H,2-3,6-8,10-11H2,(H2,31,39)(H,32,37)(H,33,36)(H2,40,41,42)/t13-,14+,16-,17+,18+,21+,22?/m1/s1.

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

[[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-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 657.61 g/mol, XLogP of 2.45, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(1R,3R,5S,7S,10S)-10-[[(3S)-1-carbamoyl-4,4-difluoropyrrolidin-3-yl]carbamoyl]-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 176807808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).