(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C30H36ClF3N4O5 — CID 53361893

IUPAC(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35ClN4O3.C2HF3O2/c29-23-11-4-3-10-22(23)13-15-31-27(35)25-12-6-16-33(25)28(36)24(17-21-9-5-14-30-19-21)32-26(34)18-20-7-1-2-8-20;3-2(4,5)1(6)7/h3-5,9-11,14,19-20,24-25H,1-2,6-8,12-13,15-18H2,(H,31,35)(H,32,34);(H,6,7)/t24-,25-;/m0./s1
InChIKeyGTCGACLJWVVTSS-DKIIUIKKSA-N
MW625.09 g/mol
LogP4.33
Rot. Bonds10

About (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53361893) has the molecular formula C30H36ClF3N4O5 and a molecular weight of 625.09 g/mol. Its IUPAC name is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53361893
Molecular FormulaC30H36ClF3N4O5
Molecular Weight625.09 g/mol
Exact Mass624.23
IUPAC Name(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35ClN4O3.C2HF3O2/c29-23-11-4-3-10-22(23)13-15-31-27(35)25-12-6-16-33(25)28(36)24(17-21-9-5-14-30-19-21)32-26(34)18-20-7-1-2-8-20;3-2(4,5)1(6)7/h3-5,9-11,14,19-20,24-25H,1-2,6-8,12-13,15-18H2,(H,31,35)(H,32,34);(H,6,7)/t24-,25-;/m0./s1
InChIKeyGTCGACLJWVVTSS-DKIIUIKKSA-N
XLogP4.33
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.09
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]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)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53361893) is (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GTCGACLJWVVTSS-DKIIUIKKSA-N. The full InChI is InChI=1S/C28H35ClN4O3.C2HF3O2/c29-23-11-4-3-10-22(23)13-15-31-27(35)25-12-6-16-33(25)28(36)24(17-21-9-5-14-30-19-21)32-26(34)18-20-7-1-2-8-20;3-2(4,5)1(6)7/h3-5,9-11,14,19-20,24-25H,1-2,6-8,12-13,15-18H2,(H,31,35)(H,32,34);(H,6,7)/t24-,25-;/m0./s1.
What are the key properties of (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 625.09 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).