2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C46H51N11O13S3 — CID 91321721

About 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 91321721) has the molecular formula C46H51N11O13S3 and a molecular weight of 1062.18 g/mol. Its IUPAC name is 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• PubChem CID: 91321721
• Molecular Formula: C46H51N11O13S3
• Molecular Weight: 1062.18 g/mol
• Exact Mass: 1061.28
• IUPAC Name: 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
• SMILES: CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)C(CS(=O)(=O)O)NC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C46H51N11O13S3/c1-27-18-28(2)42(29(3)19-27)72(66,67)56-36(30(4)58)24-51-44(61)35-25-57(38-20-31(10-12-34(38)41(35)59)21-52-46-48-15-16-49-46)17-7-14-47-45(62)37(26-71(63,64)65)54-43(60)33-11-13-40(50-22-33)55-53-23-32-8-5-6-9-39(32)73(68,69)70/h5-6,8-13,15-16,18-20,22-23,25,36-37,56H,7,14,17,21,24,26H2,1-4H3,(H,47,62)(H,50,55)(H,51,61)(H,54,60)(H2,48,49,52)(H,63,64,65)(H,68,69,70)/b53-23-/t36-,37?/m0/s1
• InChIKey: XZLFSCKMZKUELO-ZEMDYPOKSA-N
• XLogP: 2.21
• TPSA: 359.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.18
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The IUPAC name of 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 91321721) is 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

What is the SMILES notation for 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The canonical SMILES for 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)C(CS(=O)(=O)O)NC(=O)c2ccc(N/N=C\c3ccccc3S(=O)(=O)O)nc2)c2cc(CNc3ncc[nH]3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

The InChIKey is XZLFSCKMZKUELO-ZEMDYPOKSA-N. The full InChI is InChI=1S/C46H51N11O13S3/c1-27-18-28(2)42(29(3)19-27)72(66,67)56-36(30(4)58)24-51-44(61)35-25-57(38-20-31(10-12-34(38)41(35)59)21-52-46-48-15-16-49-46)17-7-14-47-45(62)37(26-71(63,64)65)54-43(60)33-11-13-40(50-22-33)55-53-23-32-8-5-6-9-39(32)73(68,69)70/h5-6,8-13,15-16,18-20,22-23,25,36-37,56H,7,14,17,21,24,26H2,1-4H3,(H,47,62)(H,50,55)(H,51,61)(H,54,60)(H2,48,49,52)(H,63,64,65)(H,68,69,70)/b53-23-/t36-,37?/m0/s1.

What are the key properties of 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?

2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 1062.18 g/mol, XLogP of 2.21, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[5-[[1-[3-[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-3-[[(2S)-3-oxo-2-[(2,4,6-trimethylphenyl)sulfonylamino]butyl]carbamoyl]quinolin-1-yl]propylamino]-1-oxo-3-sulfopropan-2-yl]carbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 91321721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).