2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

C21H26F3N3O8 — CID 15948954

IUPAC2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O6.C2HF3O2/c20-12-15(23)22-10-4-9-19(22,11-13-5-2-1-3-6-13)18(28)21-14(17(26)27)7-8-16(24)25;3-2(4,5)1(6)7/h1-3,5-6,14H,4,7-12,20H2,(H,21,28)(H,24,25)(H,26,27);(H,6,7)
InChIKeyKVYQIYPAWZDCAZ-UHFFFAOYSA-N
MW505.45 g/mol
LogP0.62
Rot. Bonds9

About 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 15948954) has the molecular formula C21H26F3N3O8 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID15948954
Molecular FormulaC21H26F3N3O8
Molecular Weight505.45 g/mol
Exact Mass505.17
IUPAC Name2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O6.C2HF3O2/c20-12-15(23)22-10-4-9-19(22,11-13-5-2-1-3-6-13)18(28)21-14(17(26)27)7-8-16(24)25;3-2(4,5)1(6)7/h1-3,5-6,14H,4,7-12,20H2,(H,21,28)(H,24,25)(H,26,27);(H,6,7)
InChIKeyKVYQIYPAWZDCAZ-UHFFFAOYSA-N
XLogP0.62
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 15948954) is 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is NCC(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KVYQIYPAWZDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6.C2HF3O2/c20-12-15(23)22-10-4-9-19(22,11-13-5-2-1-3-6-13)18(28)21-14(17(26)27)7-8-16(24)25;3-2(4,5)1(6)7/h1-3,5-6,14H,4,7-12,20H2,(H,21,28)(H,24,25)(H,26,27);(H,6,7).
What are the key properties of 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 505.45 g/mol, XLogP of 0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).