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

C22H32F3N5O5 — CID 25199551

IUPAC(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O3.C2HF3O2/c1-13(2)17(24-18(26)14(3)21-4)20(28)25-11-7-9-16(25)19(27)23-12-15-8-5-6-10-22-15;3-2(4,5)1(6)7/h5-6,8,10,13-14,16-17,21H,7,9,11-12H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyDUIPKZBCDWPOGZ-BDURURIASA-N
MW503.52 g/mol
LogP1.07
Rot. Bonds8

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

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25199551) has the molecular formula C22H32F3N5O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25199551
Molecular FormulaC22H32F3N5O5
Molecular Weight503.52 g/mol
Exact Mass503.24
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N5O3.C2HF3O2/c1-13(2)17(24-18(26)14(3)21-4)20(28)25-11-7-9-16(25)19(27)23-12-15-8-5-6-10-22-15;3-2(4,5)1(6)7/h5-6,8,10,13-14,16-17,21H,7,9,11-12H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)/t14-,16-,17-;/m0./s1
InChIKeyDUIPKZBCDWPOGZ-BDURURIASA-N
XLogP1.07
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25199551) is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)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)NCc1ccccn1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DUIPKZBCDWPOGZ-BDURURIASA-N. The full InChI is InChI=1S/C20H31N5O3.C2HF3O2/c1-13(2)17(24-18(26)14(3)21-4)20(28)25-11-7-9-16(25)19(27)23-12-15-8-5-6-10-22-15;3-2(4,5)1(6)7/h5-6,8,10,13-14,16-17,21H,7,9,11-12H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)/t14-,16-,17-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25199551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).