(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C31H39F3N4O5 — CID 25241688

IUPAC(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H38N4O3.C2HF3O2/c1-20(30)27(34)32-26(23-16-9-4-10-17-23)29(36)33-19-11-18-24(33)28(35)31-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22;3-2(4,5)1(6)7/h2-3,5-8,12-15,20,23-26H,4,9-11,16-19,30H2,1H3,(H,31,35)(H,32,34);(H,6,7)/t20-,24-,26+;/m0./s1
InChIKeyQGRSQANXRUGBSE-JWFUNCKDSA-N
MW604.67 g/mol
LogP3.93
Rot. Bonds8

About (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25241688) has the molecular formula C31H39F3N4O5 and a molecular weight of 604.67 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25241688
Molecular FormulaC31H39F3N4O5
Molecular Weight604.67 g/mol
Exact Mass604.29
IUPAC Name(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H38N4O3.C2HF3O2/c1-20(30)27(34)32-26(23-16-9-4-10-17-23)29(36)33-19-11-18-24(33)28(35)31-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22;3-2(4,5)1(6)7/h2-3,5-8,12-15,20,23-26H,4,9-11,16-19,30H2,1H3,(H,31,35)(H,32,34);(H,6,7)/t20-,24-,26+;/m0./s1
InChIKeyQGRSQANXRUGBSE-JWFUNCKDSA-N
XLogP3.93
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.67
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-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-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25241688) is (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGRSQANXRUGBSE-JWFUNCKDSA-N. The full InChI is InChI=1S/C29H38N4O3.C2HF3O2/c1-20(30)27(34)32-26(23-16-9-4-10-17-23)29(36)33-19-11-18-24(33)28(35)31-25(21-12-5-2-6-13-21)22-14-7-3-8-15-22;3-2(4,5)1(6)7/h2-3,5-8,12-15,20,23-26H,4,9-11,16-19,30H2,1H3,(H,31,35)(H,32,34);(H,6,7)/t20-,24-,26+;/m0./s1.
What are the key properties of (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 604.67 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25241688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).