[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

C43H57F3N6O7 — CID 44563983

About [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid

[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 44563983) has the molecular formula C43H57F3N6O7 and a molecular weight of 826.96 g/mol. Its IUPAC name is [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44563983
• Molecular Formula: C43H57F3N6O7
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.42
• IUPAC Name: [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](N)C(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H56N6O5.C2HF3O2/c1-27(2)36(42)40(51)52-35-22-30-15-9-10-16-33(30)37(35)44-38(49)31(20-28-12-7-6-8-13-28)21-32(48)25-47-19-18-46(24-29-14-11-17-43-23-29)26-34(47)39(50)45-41(3,4)5;3-2(4,5)1(6)7/h6-17,23,27,31-32,34-37,48H,18-22,24-26,42H2,1-5H3,(H,44,49)(H,45,50);(H,6,7)/t31-,32+,34+,35-,36+,37+;/m1./s1
• InChIKey: YLQSVIATWQZJRI-KIXORSRESA-N
• XLogP: 4.03
• TPSA: 187.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 44563983) is [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is YLQSVIATWQZJRI-KIXORSRESA-N. The full InChI is InChI=1S/C41H56N6O5.C2HF3O2/c1-27(2)36(42)40(51)52-35-22-30-15-9-10-16-33(30)37(35)44-38(49)31(20-28-12-7-6-8-13-28)21-32(48)25-47-19-18-46(24-29-14-11-17-43-23-29)26-34(47)39(50)45-41(3,4)5;3-2(4,5)1(6)7/h6-17,23,27,31-32,34-37,48H,18-22,24-26,42H2,1-5H3,(H,44,49)(H,45,50);(H,6,7)/t31-,32+,34+,35-,36+,37+;/m1./s1.

What are the key properties of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 826.96 g/mol, XLogP of 4.03, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44563983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).