(3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C21H26F3N5O8 — CID 159813291

IUPAC(3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)Cc1ccncc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O6.C2HF3O2/c1-11(22-15(25)9-12-4-6-21-7-5-12)19(30)24-8-2-3-14(24)18(29)23-13(17(20)28)10-16(26)27;3-2(4,5)1(6)7/h4-7,11,13-14H,2-3,8-10H2,1H3,(H2,20,28)(H,22,25)(H,23,29)(H,26,27);(H,6,7)/t11-,13-,14+;/m0./s1
InChIKeyUYBBMNJEUZVGCB-UVBMRUIMSA-N
MW533.46 g/mol
LogP-0.80
Rot. Bonds9

About (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

(3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159813291) has the molecular formula C21H26F3N5O8 and a molecular weight of 533.46 g/mol. Its IUPAC name is (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID159813291
Molecular FormulaC21H26F3N5O8
Molecular Weight533.46 g/mol
Exact Mass533.17
IUPAC Name(3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)Cc1ccncc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O6.C2HF3O2/c1-11(22-15(25)9-12-4-6-21-7-5-12)19(30)24-8-2-3-14(24)18(29)23-13(17(20)28)10-16(26)27;3-2(4,5)1(6)7/h4-7,11,13-14H,2-3,8-10H2,1H3,(H2,20,28)(H,22,25)(H,23,29)(H,26,27);(H,6,7)/t11-,13-,14+;/m0./s1
InChIKeyUYBBMNJEUZVGCB-UVBMRUIMSA-N
XLogP-0.80
TPSA209.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 159813291) is (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)Cc1ccncc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UYBBMNJEUZVGCB-UVBMRUIMSA-N. The full InChI is InChI=1S/C19H25N5O6.C2HF3O2/c1-11(22-15(25)9-12-4-6-21-7-5-12)19(30)24-8-2-3-14(24)18(29)23-13(17(20)28)10-16(26)27;3-2(4,5)1(6)7/h4-7,11,13-14H,2-3,8-10H2,1H3,(H2,20,28)(H,22,25)(H,23,29)(H,26,27);(H,6,7)/t11-,13-,14+;/m0./s1.
What are the key properties of (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
(3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 533.46 g/mol, XLogP of -0.80, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-4-oxo-3-[[(2R)-1-[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159813291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).