(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H37ClF6N6O7 — CID 175784770

About (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175784770) has the molecular formula C30H37ClF6N6O7 and a molecular weight of 743.10 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175784770
• Molecular Formula: C30H37ClF6N6O7
• Molecular Weight: 743.10 g/mol
• Exact Mass: 742.23
• IUPAC Name: (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2cccc(C(=O)NCCCCl)c2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35ClN6O3.2C2HF3O2/c1-16-21(7-8-23(28)32-16)15-31-24(34)17(2)33-26(36)22-13-19(14-30-22)11-18-5-3-6-20(12-18)25(35)29-10-4-9-27;2*3-2(4,5)1(6)7/h3,5-8,12,17,19,22,30H,4,9-11,13-15H2,1-2H3,(H2,28,32)(H,29,35)(H,31,34)(H,33,36);2*(H,6,7)/t17-,19-,22+;;/m0../s1
• InChIKey: LODUHCCQKGSPRP-RBCYWSMXSA-N
• XLogP: 2.94
• TPSA: 212.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.10
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175784770) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2cccc(C(=O)NCCCCl)c2)CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LODUHCCQKGSPRP-RBCYWSMXSA-N. The full InChI is InChI=1S/C26H35ClN6O3.2C2HF3O2/c1-16-21(7-8-23(28)32-16)15-31-24(34)17(2)33-26(36)22-13-19(14-30-22)11-18-5-3-6-20(12-18)25(35)29-10-4-9-27;2*3-2(4,5)1(6)7/h3,5-8,12,17,19,22,30H,4,9-11,13-15H2,1-2H3,(H2,28,32)(H,29,35)(H,31,34)(H,33,36);2*(H,6,7)/t17-,19-,22+;;/m0../s1.

What are the key properties of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 743.10 g/mol, XLogP of 2.94, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175784770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).