tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid

C58H96F3N11O14 — CID 87854600

About tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 87854600) has the molecular formula C58H96F3N11O14 and a molecular weight of 1228.46 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 87854600
• Molecular Formula: C58H96F3N11O14
• Molecular Weight: 1228.46 g/mol
• Exact Mass: 1227.71
• IUPAC Name: tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(CCCCNC(=O)OC(C)(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C56H95N11O12.C2HF3O2/c1-35(2)29-42(60-48(70)33-66(27-17-16-26-58-54(76)79-56(10,11)12)53(75)45(32-38(7)8)62-52(74)46-19-18-28-67(46)39(9)68)50(72)61-43(30-36(3)4)49(71)59-41-23-21-40(22-24-41)34-78-55(77)63-44(31-37(5)6)51(73)65-64-47(69)20-14-13-15-25-57;3-2(4,5)1(6)7/h21-24,35-38,42-46H,13-20,25-34,57H2,1-12H3,(H,58,76)(H,59,71)(H,60,70)(H,61,72)(H,62,74)(H,63,77)(H,64,69)(H,65,73);(H,6,7)/t42-,43-,44+,45-,46-;/m0./s1
• InChIKey: VJUIXBFYUPJQOG-CRQZUNJOSA-N
• XLogP: 5.30
• TPSA: 355.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid (CID 87854600) is tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(CCCCNC(=O)OC(C)(C)C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is VJUIXBFYUPJQOG-CRQZUNJOSA-N. The full InChI is InChI=1S/C56H95N11O12.C2HF3O2/c1-35(2)29-42(60-48(70)33-66(27-17-16-26-58-54(76)79-56(10,11)12)53(75)45(32-38(7)8)62-52(74)46-19-18-28-67(46)39(9)68)50(72)61-43(30-36(3)4)49(71)59-41-23-21-40(22-24-41)34-78-55(77)63-44(31-37(5)6)51(73)65-64-47(69)20-14-13-15-25-57;3-2(4,5)1(6)7/h21-24,35-38,42-46H,13-20,25-34,57H2,1-12H3,(H,58,76)(H,59,71)(H,60,70)(H,61,72)(H,62,74)(H,63,77)(H,64,69)(H,65,73);(H,6,7)/t42-,43-,44+,45-,46-;/m0./s1.

What are the key properties of tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1228.46 g/mol, XLogP of 5.30, 32 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-[2-[[(2S)-1-[[(2S)-1-[4-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]anilino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87854600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).