(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H32F6N6O7 — CID 175784808

IUPAC(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccn(C)c(=O)c2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N6O3.2C2HF3O2/c1-13-17(4-5-19(23)26-13)12-25-21(30)14(2)27-22(31)18-9-16(11-24-18)8-15-6-7-28(3)20(29)10-15;2*3-2(4,5)1(6)7/h4-7,10,14,16,18,24H,8-9,11-12H2,1-3H3,(H2,23,26)(H,25,30)(H,27,31);2*(H,6,7)/t14-,16-,18+;;/m0../s1
InChIKeyJLQUVCQITIEEMI-LKGNKULLSA-N
MW654.56 g/mol
LogP1.28
Rot. Bonds7

About (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175784808) has the molecular formula C26H32F6N6O7 and a molecular weight of 654.56 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175784808
Molecular FormulaC26H32F6N6O7
Molecular Weight654.56 g/mol
Exact Mass654.22
IUPAC Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccn(C)c(=O)c2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N6O3.2C2HF3O2/c1-13-17(4-5-19(23)26-13)12-25-21(30)14(2)27-22(31)18-9-16(11-24-18)8-15-6-7-28(3)20(29)10-15;2*3-2(4,5)1(6)7/h4-7,10,14,16,18,24H,8-9,11-12H2,1-3H3,(H2,23,26)(H,25,30)(H,27,31);2*(H,6,7)/t14-,16-,18+;;/m0../s1
InChIKeyJLQUVCQITIEEMI-LKGNKULLSA-N
XLogP1.28
TPSA205.74 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175784808) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccn(C)c(=O)c2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JLQUVCQITIEEMI-LKGNKULLSA-N. The full InChI is InChI=1S/C22H30N6O3.2C2HF3O2/c1-13-17(4-5-19(23)26-13)12-25-21(30)14(2)27-22(31)18-9-16(11-24-18)8-15-6-7-28(3)20(29)10-15;2*3-2(4,5)1(6)7/h4-7,10,14,16,18,24H,8-9,11-12H2,1-3H3,(H2,23,26)(H,25,30)(H,27,31);2*(H,6,7)/t14-,16-,18+;;/m0../s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 654.56 g/mol, XLogP of 1.28, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175784808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).