1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate

C21H25F3N6O7 — CID 73356247

IUPAC1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESNC(=O)c1ccc[n+](C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H24N6O5.C2HF3O2/c20-16(27)11-3-1-7-24(9-11)10-13(23-18(29)12-5-6-15(26)22-12)19(30)25-8-2-4-14(25)17(21)28;3-2(4,5)1(6)7/h1,3,7,9,12-14H,2,4-6,8,10H2,(H5-,20,21,22,23,26,27,28,29);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyBQBBAKFIEQKJAL-JKBZPBJLSA-N
MW530.46 g/mol
LogP-3.39
Rot. Bonds7

About 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate

1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 73356247) has the molecular formula C21H25F3N6O7 and a molecular weight of 530.46 g/mol. Its IUPAC name is 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID73356247
Molecular FormulaC21H25F3N6O7
Molecular Weight530.46 g/mol
Exact Mass530.17
IUPAC Name1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESNC(=O)c1ccc[n+](C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H24N6O5.C2HF3O2/c20-16(27)11-3-1-7-24(9-11)10-13(23-18(29)12-5-6-15(26)22-12)19(30)25-8-2-4-14(25)17(21)28;3-2(4,5)1(6)7/h1,3,7,9,12-14H,2,4-6,8,10H2,(H5-,20,21,22,23,26,27,28,29);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyBQBBAKFIEQKJAL-JKBZPBJLSA-N
XLogP-3.39
TPSA208.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 5-3.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 73356247) is 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is NC(=O)c1ccc[n+](C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is BQBBAKFIEQKJAL-JKBZPBJLSA-N. The full InChI is InChI=1S/C19H24N6O5.C2HF3O2/c20-16(27)11-3-1-7-24(9-11)10-13(23-18(29)12-5-6-15(26)22-12)19(30)25-8-2-4-14(25)17(21)28;3-2(4,5)1(6)7/h1,3,7,9,12-14H,2,4-6,8,10H2,(H5-,20,21,22,23,26,27,28,29);(H,6,7)/t12-,13-,14-;/m0./s1.
What are the key properties of 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 530.46 g/mol, XLogP of -3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propyl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 73356247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).