1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid

C45H44N4O8S — CID 146255441

About 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid

1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 146255441) has the molecular formula C45H44N4O8S and a molecular weight of 800.93 g/mol. Its IUPAC name is 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid
• PubChem CID: 146255441
• Molecular Formula: C45H44N4O8S
• Molecular Weight: 800.93 g/mol
• Exact Mass: 800.29
• IUPAC Name: 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid
• SMILES: O=C(c1ccc(CN(Cc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)S(=O)(=O)c2ccccc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1
• InChI: InChI=1S/C45H44N4O8S/c50-39-21-19-37(38-20-22-41(52)47-42(38)39)40(51)28-46-27-31-11-13-32(14-12-31)29-49(58(56,57)36-9-5-2-6-10-36)30-33-15-17-34(18-16-33)43(53)48-25-23-45(24-26-48,44(54)55)35-7-3-1-4-8-35/h1-22,40,46,50-51H,23-30H2,(H,47,52)(H,54,55)/t40-/m0/s1
• InChIKey: YGTYSPCPVLAHRX-FAIXQHPJSA-N
• XLogP: 5.71
• TPSA: 180.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.93
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid (CID 146255441) is 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid is O=C(c1ccc(CN(Cc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)S(=O)(=O)c2ccccc2)cc1)N1CCC(C(=O)O)(c2ccccc2)CC1.

What is the InChIKey of 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

The InChIKey is YGTYSPCPVLAHRX-FAIXQHPJSA-N. The full InChI is InChI=1S/C45H44N4O8S/c50-39-21-19-37(38-20-22-41(52)47-42(38)39)40(51)28-46-27-31-11-13-32(14-12-31)29-49(58(56,57)36-9-5-2-6-10-36)30-33-15-17-34(18-16-33)43(53)48-25-23-45(24-26-48,44(54)55)35-7-3-1-4-8-35/h1-22,40,46,50-51H,23-30H2,(H,47,52)(H,54,55)/t40-/m0/s1.

What are the key properties of 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid?

1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 800.93 g/mol, XLogP of 5.71, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[benzenesulfonyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]amino]methyl]benzoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 146255441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).