(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C43H68F3N11O10 — CID 46839170

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 46839170) has the molecular formula C43H68F3N11O10 and a molecular weight of 956.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 46839170
• Molecular Formula: C43H68F3N11O10
• Molecular Weight: 956.08 g/mol
• Exact Mass: 955.51
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)CCCN1CCN=C1N)C(C)(C)C)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H67N11O8.C2HF3O2/c1-24(2)22-30(38(59)60)49-36(57)32(41(4,5)6)50-34(55)29(23-26-13-15-27(53)16-14-26)48-35(56)31-12-9-20-52(31)37(58)28(11-7-17-45-39(42)43)47-33(54)25(3)10-8-19-51-21-18-46-40(51)44;3-2(4,5)1(6)7/h13-16,24-25,28-32,53H,7-12,17-23H2,1-6H3,(H2,44,46)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,59,60)(H4,42,43,45);(H,6,7)/t25-,28-,29-,30-,31-,32+;/m0./s1
• InChIKey: XTCARFRVKJCGQB-YXPGVVNBSA-N
• XLogP: 0.78
• TPSA: 337.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.08
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 46839170) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)CCCN1CCN=C1N)C(C)(C)C)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XTCARFRVKJCGQB-YXPGVVNBSA-N. The full InChI is InChI=1S/C41H67N11O8.C2HF3O2/c1-24(2)22-30(38(59)60)49-36(57)32(41(4,5)6)50-34(55)29(23-26-13-15-27(53)16-14-26)48-35(56)31-12-9-20-52(31)37(58)28(11-7-17-45-39(42)43)47-33(54)25(3)10-8-19-51-21-18-46-40(51)44;3-2(4,5)1(6)7/h13-16,24-25,28-32,53H,7-12,17-23H2,1-6H3,(H2,44,46)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H,59,60)(H4,42,43,45);(H,6,7)/t25-,28-,29-,30-,31-,32+;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 956.08 g/mol, XLogP of 0.78, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(2-amino-4,5-dihydroimidazol-1-yl)-2-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46839170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).