(2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C27H29Cl2F3N4O5 — CID 53361796

About (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53361796) has the molecular formula C27H29Cl2F3N4O5 and a molecular weight of 617.45 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53361796
• Molecular Formula: C27H29Cl2F3N4O5
• Molecular Weight: 617.45 g/mol
• Exact Mass: 616.15
• IUPAC Name: (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28Cl2N4O3.C2HF3O2/c26-19-10-9-17(14-20(19)27)23(32)30-21(13-16-5-3-11-28-15-16)25(34)31-12-4-8-22(31)24(33)29-18-6-1-2-7-18;3-2(4,5)1(6)7/h3,5,9-11,14-15,18,21-22H,1-2,4,6-8,12-13H2,(H,29,33)(H,30,32);(H,6,7)/t21-,22-;/m0./s1
• InChIKey: YANYVGMHYTYJQP-VROPFNGYSA-N
• XLogP: 4.41
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.45
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53361796) is (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YANYVGMHYTYJQP-VROPFNGYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3.C2HF3O2/c26-19-10-9-17(14-20(19)27)23(32)30-21(13-16-5-3-11-28-15-16)25(34)31-12-4-8-22(31)24(33)29-18-6-1-2-7-18;3-2(4,5)1(6)7/h3,5,9-11,14-15,18,21-22H,1-2,4,6-8,12-13H2,(H,29,33)(H,30,32);(H,6,7)/t21-,22-;/m0./s1.

What are the key properties of (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).