[(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C27H32F3N6O4+ — CID 87332010

About [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87332010) has the molecular formula C27H32F3N6O4+ and a molecular weight of 561.59 g/mol. Its IUPAC name is [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87332010
• Molecular Formula: C27H32F3N6O4+
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.24
• IUPAC Name: [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: C[N+]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N[C@@H](CCCCCC(N)=O)c2nc(-c3ccc4ccccc4c3)n[nH]2)C1
• InChI: InChI=1S/C27H31F3N6O4/c1-36(40-26(39)27(28,29)30)14-13-20(16-36)25(38)32-21(9-3-2-4-10-22(31)37)24-33-23(34-35-24)19-12-11-17-7-5-6-8-18(17)15-19/h5-8,11-12,15,20-21H,2-4,9-10,13-14,16H2,1H3,(H3-,31,32,33,34,35,37,38)/p+1/t20-,21-,36?/m0/s1
• InChIKey: NMHSGTNRYUBNGM-PTRIBTCBSA-O
• XLogP: 3.70
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87332010) is [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is C[N+]1(OC(=O)C(F)(F)F)CC[C@H](C(=O)N[C@@H](CCCCCC(N)=O)c2nc(-c3ccc4ccccc4c3)n[nH]2)C1.

What is the InChIKey of [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is NMHSGTNRYUBNGM-PTRIBTCBSA-O. The full InChI is InChI=1S/C27H31F3N6O4/c1-36(40-26(39)27(28,29)30)14-13-20(16-36)25(38)32-21(9-3-2-4-10-22(31)37)24-33-23(34-35-24)19-12-11-17-7-5-6-8-18(17)15-19/h5-8,11-12,15,20-21H,2-4,9-10,13-14,16H2,1H3,(H3-,31,32,33,34,35,37,38)/p+1/t20-,21-,36?/m0/s1.

What are the key properties of [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 561.59 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(1S)-7-amino-1-(3-naphthalen-2-yl-1H-1,2,4-triazol-5-yl)-7-oxoheptyl]carbamoyl]-1-methylpyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87332010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).