2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C43H57N11O10S — CID 173214314

About 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 173214314) has the molecular formula C43H57N11O10S and a molecular weight of 920.06 g/mol. Its IUPAC name is 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 173214314
• Molecular Formula: C43H57N11O10S
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.40
• IUPAC Name: 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1
• InChI: InChI=1S/C43H57N11O10S/c1-27(2)23-34(42(60)53-52-39(57)31-18-20-37(45-24-31)51-47-25-30-13-7-8-16-36(30)65(62,63)64)50-41(59)33(19-17-29-11-5-4-6-12-29)48-38(56)26-46-40(58)32(14-9-21-44)49-43(61)35-15-10-22-54(35)28(3)55/h4-8,11-13,16,18,20,24-25,27,32-35H,9-10,14-15,17,19,21-23,26,44H2,1-3H3,(H,45,51)(H,46,58)(H,48,56)(H,49,61)(H,50,59)(H,52,57)(H,53,60)(H,62,63,64)/t32-,33-,34-,35-/m0/s1
• InChIKey: CDWQREGRHSQRKQ-BBACVFHCSA-N
• XLogP: 0.53
• TPSA: 312.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 173214314) is 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NNC(=O)c1ccc(NN=Cc2ccccc2S(=O)(=O)O)nc1.

What is the InChIKey of 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The InChIKey is CDWQREGRHSQRKQ-BBACVFHCSA-N. The full InChI is InChI=1S/C43H57N11O10S/c1-27(2)23-34(42(60)53-52-39(57)31-18-20-37(45-24-31)51-47-25-30-13-7-8-16-36(30)65(62,63)64)50-41(59)33(19-17-29-11-5-4-6-12-29)48-38(56)26-46-40(58)32(14-9-21-44)49-43(61)35-15-10-22-54(35)28(3)55/h4-8,11-13,16,18,20,24-25,27,32-35H,9-10,14-15,17,19,21-23,26,44H2,1-3H3,(H,45,51)(H,46,58)(H,48,56)(H,49,61)(H,50,59)(H,52,57)(H,53,60)(H,62,63,64)/t32-,33-,34-,35-/m0/s1.

What are the key properties of 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 920.06 g/mol, XLogP of 0.53, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-[[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-aminopentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 173214314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).