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

C57H78N14O12S — CID 173214754

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

2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane (PubChem CID 173214754) has the molecular formula C57H78N14O12S and a molecular weight of 1183.40 g/mol. Its IUPAC name is 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane.

Molecular Properties

• Compound Name: 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane
• PubChem CID: 173214754
• Molecular Formula: C57H78N14O12S
• Molecular Weight: 1183.40 g/mol
• Exact Mass: 1182.56
• IUPAC Name: 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane
• 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](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)NNC(=O)c1ccc(CNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)cc1.N
• InChI: InChI=1S/C57H75N13O12S.H3N/c1-35(2)29-45(66-57(79)47-17-12-28-70(47)37(5)71)53(75)61-34-50(72)63-44(25-21-38-13-7-6-8-14-38)55(77)64-43(16-11-27-58)54(76)65-46(30-36(3)4)56(78)69-68-52(74)40-22-19-39(20-23-40)31-60-51(73)42-24-26-49(59-32-42)67-62-33-41-15-9-10-18-48(41)83(80,81)82;/h6-10,13-15,18-20,22-24,26,32-33,35-36,43-47H,11-12,16-17,21,25,27-31,34,58H2,1-5H3,(H,59,67)(H,60,73)(H,61,75)(H,63,72)(H,64,77)(H,65,76)(H,66,79)(H,68,74)(H,69,78)(H,80,81,82);1H3/b62-33+;/t43-,44-,45-,46-,47-;/m0./s1
• InChIKey: FVAMFPASMJYQFQ-AHZGNWICSA-N
• XLogP: 2.16
• TPSA: 405.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.40
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane?

The IUPAC name of 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane (CID 173214754) is 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane.

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

The canonical SMILES for 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane 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](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)NNC(=O)c1ccc(CNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)cc1.N.

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

The InChIKey is FVAMFPASMJYQFQ-AHZGNWICSA-N. The full InChI is InChI=1S/C57H75N13O12S.H3N/c1-35(2)29-45(66-57(79)47-17-12-28-70(47)37(5)71)53(75)61-34-50(72)63-44(25-21-38-13-7-6-8-14-38)55(77)64-43(16-11-27-58)54(76)65-46(30-36(3)4)56(78)69-68-52(74)40-22-19-39(20-23-40)31-60-51(73)42-24-26-49(59-32-42)67-62-33-41-15-9-10-18-48(41)83(80,81)82;/h6-10,13-15,18-20,22-24,26,32-33,35-36,43-47H,11-12,16-17,21,25,27-31,34,58H2,1-5H3,(H,59,67)(H,60,73)(H,61,75)(H,63,72)(H,64,77)(H,65,76)(H,66,79)(H,68,74)(H,69,78)(H,80,81,82);1H3/b62-33+;/t43-,44-,45-,46-,47-;/m0./s1.

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

2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane has a molecular weight of 1183.40 g/mol, XLogP of 2.16, 29 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[5-[[4-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-phenylbutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid;azane is sourced from PubChem (CID 173214754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).