(2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C52H85F3N12O11 — CID 91603483

About (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 91603483) has the molecular formula C52H85F3N12O11 and a molecular weight of 1111.32 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 91603483
• Molecular Formula: C52H85F3N12O11
• Molecular Weight: 1111.32 g/mol
• Exact Mass: 1110.64
• IUPAC Name: (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H84N12O9.C2HF3O2/c1-31(2)27-39(59-50(71)42-20-16-26-62(42)35(8)63)45(66)54-30-44(65)55-38(23-22-36-17-11-9-12-18-36)47(68)56-37(19-15-25-53-34(7)52)46(67)57-40(28-32(3)4)48(69)58-41(29-33(5)6)49(70)61-60-43(64)21-13-10-14-24-51;3-2(4,5)1(6)7/h9,11-12,17-18,31-33,37-42H,10,13-16,19-30,51H2,1-8H3,(H2,52,53)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,58,69)(H,59,71)(H,60,64)(H,61,70);(H,6,7)/t37-,38-,39-,40-,41+,42-;/m0./s1
• InChIKey: MJGRXZDWIPWLFA-CUJLVHHKSA-N
• XLogP: 1.77
• TPSA: 354.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.32
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 91603483) is (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NNC(=O)CCCCCN.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MJGRXZDWIPWLFA-CUJLVHHKSA-N. The full InChI is InChI=1S/C50H84N12O9.C2HF3O2/c1-31(2)27-39(59-50(71)42-20-16-26-62(42)35(8)63)45(66)54-30-44(65)55-38(23-22-36-17-11-9-12-18-36)47(68)56-37(19-15-25-53-34(7)52)46(67)57-40(28-32(3)4)48(69)58-41(29-33(5)6)49(70)61-60-43(64)21-13-10-14-24-51;3-2(4,5)1(6)7/h9,11-12,17-18,31-33,37-42H,10,13-16,19-30,51H2,1-8H3,(H2,52,53)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,58,69)(H,59,71)(H,60,64)(H,61,70);(H,6,7)/t37-,38-,39-,40-,41+,42-;/m0./s1.

What are the key properties of (2S)-1-acetyl-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1111.32 g/mol, XLogP of 1.77, 31 rotatable bonds, 11 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)-5-(1-aminoethylideneamino)-1-[[(2S)-1-[[(2R)-1-[2-(6-aminohexanoyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91603483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).