(2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C57H92F3N11O12 — CID 159813051

About (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159813051) has the molecular formula C57H92F3N11O12 and a molecular weight of 1180.42 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159813051
• Molecular Formula: C57H92F3N11O12
• Molecular Weight: 1180.42 g/mol
• Exact Mass: 1179.69
• IUPAC Name: (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(C(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN(CCCCN)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C55H91N11O10.C2HF3O2/c1-34(2)29-43(51(72)59-44(30-35(3)4)52(73)60-45(31-36(5)6)53(74)63-62-49(70)41-22-27-64(28-23-41)38(9)67)58-50(71)42(21-20-40-17-12-11-13-18-40)57-48(69)33-65(25-15-14-24-56)55(76)46(32-37(7)8)61-54(75)47-19-16-26-66(47)39(10)68;3-2(4,5)1(6)7/h11-13,17-18,34-37,41-47H,14-16,19-33,56H2,1-10H3,(H,57,69)(H,58,71)(H,59,72)(H,60,73)(H,61,75)(H,62,70)(H,63,74);(H,6,7)/t42-,43-,44-,45+,46-,47-;/m0./s1
• InChIKey: XEIPHJMJFZPPMG-OQYWOOJTSA-N
• XLogP: 2.85
• TPSA: 327.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.42
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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 (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159813051) is (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)NNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN(CCCCN)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XEIPHJMJFZPPMG-OQYWOOJTSA-N. The full InChI is InChI=1S/C55H91N11O10.C2HF3O2/c1-34(2)29-43(51(72)59-44(30-35(3)4)52(73)60-45(31-36(5)6)53(74)63-62-49(70)41-22-27-64(28-23-41)38(9)67)58-50(71)42(21-20-40-17-12-11-13-18-40)57-48(69)33-65(25-15-14-24-56)55(76)46(32-37(7)8)61-54(75)47-19-16-26-66(47)39(10)68;3-2(4,5)1(6)7/h11-13,17-18,34-37,41-47H,14-16,19-33,56H2,1-10H3,(H,57,69)(H,58,71)(H,59,72)(H,60,73)(H,61,75)(H,62,70)(H,63,74);(H,6,7)/t42-,43-,44-,45+,46-,47-;/m0./s1.

What are the key properties of (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1180.42 g/mol, XLogP of 2.85, 29 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[2-(1-acetylpiperidine-4-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159813051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).