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

C43H57F3N6O7 — CID 44563985

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

[(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 44563985) has the molecular formula C43H57F3N6O7 and a molecular weight of 826.96 g/mol. Its IUPAC name is [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44563985
• Molecular Formula: C43H57F3N6O7
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.42
• IUPAC Name: [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](N)C(=O)O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)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)52-32(25-47-19-18-46(24-29-14-11-17-43-23-29)26-34(47)39(50)45-41(3,4)5)21-31(20-28-12-7-6-8-13-28)38(49)44-37-33-16-10-9-15-30(33)22-35(37)48;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: WESRWSDQEFWTCY-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 [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 44563985) is [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F.

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

The InChIKey is WESRWSDQEFWTCY-KIXORSRESA-N. The full InChI is InChI=1S/C41H56N6O5.C2HF3O2/c1-27(2)36(42)40(51)52-32(25-47-19-18-46(24-29-14-11-17-43-23-29)26-34(47)39(50)45-41(3,4)5)21-31(20-28-12-7-6-8-13-28)38(49)44-37-33-16-10-9-15-30(33)22-35(37)48;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 [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid?

[(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-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 [(2S,4R)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44563985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).