(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H33F3N4O5 — CID 25199557

IUPAC(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4O3.C2HF3O2/c1-14(2)18(24-19(26)15(3)22-4)21(28)25-12-8-11-17(25)20(27)23-13-16-9-6-5-7-10-16;3-2(4,5)1(6)7/h5-7,9-10,14-15,17-18,22H,8,11-13H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)/t15-,17-,18-;/m0./s1
InChIKeyFZCPGWIPQLHOPN-OOAIBONUSA-N
MW502.53 g/mol
LogP1.68
Rot. Bonds8

About (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25199557) has the molecular formula C23H33F3N4O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25199557
Molecular FormulaC23H33F3N4O5
Molecular Weight502.53 g/mol
Exact Mass502.24
IUPAC Name(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4O3.C2HF3O2/c1-14(2)18(24-19(26)15(3)22-4)21(28)25-12-8-11-17(25)20(27)23-13-16-9-6-5-7-10-16;3-2(4,5)1(6)7/h5-7,9-10,14-15,17-18,22H,8,11-13H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)/t15-,17-,18-;/m0./s1
InChIKeyFZCPGWIPQLHOPN-OOAIBONUSA-N
XLogP1.68
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25199557) is (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FZCPGWIPQLHOPN-OOAIBONUSA-N. The full InChI is InChI=1S/C21H32N4O3.C2HF3O2/c1-14(2)18(24-19(26)15(3)22-4)21(28)25-12-8-11-17(25)20(27)23-13-16-9-6-5-7-10-16;3-2(4,5)1(6)7/h5-7,9-10,14-15,17-18,22H,8,11-13H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)/t15-,17-,18-;/m0./s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.53 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25199557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).