(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid

C41H60F3N7O8 — CID 117072590

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 117072590) has the molecular formula C41H60F3N7O8 and a molecular weight of 835.97 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117072590
• Molecular Formula: C41H60F3N7O8
• Molecular Weight: 835.97 g/mol
• Exact Mass: 835.45
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid
• SMILES: CNCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H59N7O6.C2HF3O2/c1-25(2)22-31(44-35(49)29(42-26(3)47)20-14-15-21-41-7)37(51)46-33(39(4,5)6)38(52)45-32(24-28-18-12-9-13-19-28)36(50)43-30(34(40)48)23-27-16-10-8-11-17-27;3-2(4,5)1(6)7/h8-13,16-19,25,29-33,41H,14-15,20-24H2,1-7H3,(H2,40,48)(H,42,47)(H,43,50)(H,44,49)(H,45,52)(H,46,51);(H,6,7)/t29-,30-,31-,32-,33+;/m0./s1
• InChIKey: XNHOBOVDXTXENA-XXSXPWSASA-N
• XLogP: 2.52
• TPSA: 237.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.97
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid (CID 117072590) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid is CNCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid?

The InChIKey is XNHOBOVDXTXENA-XXSXPWSASA-N. The full InChI is InChI=1S/C39H59N7O6.C2HF3O2/c1-25(2)22-31(44-35(49)29(42-26(3)47)20-14-15-21-41-7)37(51)46-33(39(4,5)6)38(52)45-32(24-28-18-12-9-13-19-28)36(50)43-30(34(40)48)23-27-16-10-8-11-17-27;3-2(4,5)1(6)7/h8-13,16-19,25,29-33,41H,14-15,20-24H2,1-7H3,(H2,40,48)(H,42,47)(H,43,50)(H,44,49)(H,45,52)(H,46,51);(H,6,7)/t29-,30-,31-,32-,33+;/m0./s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid?

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 835.97 g/mol, XLogP of 2.52, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-(methylamino)hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117072590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).