[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H36BrF2N4O7PS — CID 169067274

About [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067274) has the molecular formula C31H36BrF2N4O7PS and a molecular weight of 757.59 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169067274
• Molecular Formula: C31H36BrF2N4O7PS
• Molecular Weight: 757.59 g/mol
• Exact Mass: 756.12
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CNC(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(Br)cc1
• InChI: InChI=1S/C31H36BrF2N4O7PS/c1-30(2,3)26(36-27(40)24-17-18-16-19(7-12-23(18)47-24)31(33,34)46(43,44)45)29(42)38-14-5-6-22(38)28(41)37(15-13-25(39)35-4)21-10-8-20(32)9-11-21/h7-12,16-17,22,26H,5-6,13-15H2,1-4H3,(H,35,39)(H,36,40)(H2,43,44,45)/t22-,26+/m0/s1
• InChIKey: XSWZPUMNWBDLEH-BKMJKUGQSA-N
• XLogP: 5.20
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
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-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067274) is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CNC(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(Br)cc1.

What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is XSWZPUMNWBDLEH-BKMJKUGQSA-N. The full InChI is InChI=1S/C31H36BrF2N4O7PS/c1-30(2,3)26(36-27(40)24-17-18-16-19(7-12-23(18)47-24)31(33,34)46(43,44)45)29(42)38-14-5-6-22(38)28(41)37(15-13-25(39)35-4)21-10-8-20(32)9-11-21/h7-12,16-17,22,26H,5-6,13-15H2,1-4H3,(H,35,39)(H,36,40)(H2,43,44,45)/t22-,26+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 757.59 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).