(2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid

C53H53N5O8 — CID 129073426

About (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid

(2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid (PubChem CID 129073426) has the molecular formula C53H53N5O8 and a molecular weight of 888.03 g/mol. Its IUPAC name is (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid
• PubChem CID: 129073426
• Molecular Formula: C53H53N5O8
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.39
• IUPAC Name: (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid
• SMILES: O=C(NCc1ccc(COc2cccc([C@@](O)(C(=O)O)c3ccccc3C3CCN(Cc4ccccc4)CC3)c2)cc1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C53H53N5O8/c59-47-23-21-44(45-22-24-49(61)57-50(45)47)48(60)32-54-30-35-17-19-41(20-18-35)56-52(64)55-31-36-13-15-38(16-14-36)34-66-42-10-6-9-40(29-42)53(65,51(62)63)46-12-5-4-11-43(46)39-25-27-58(28-26-39)33-37-7-2-1-3-8-37/h1-24,29,39,48,54,59-60,65H,25-28,30-34H2,(H,57,61)(H,62,63)(H2,55,56,64)/t48-,53-/m0/s1
• InChIKey: NAMVZPWTPFQVRF-SAXLDXEJSA-N
• XLogP: 7.66
• TPSA: 196.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid?

The IUPAC name of (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid (CID 129073426) is (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid.

What is the SMILES notation for (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid?

The canonical SMILES for (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid is O=C(NCc1ccc(COc2cccc([C@@](O)(C(=O)O)c3ccccc3C3CCN(Cc4ccccc4)CC3)c2)cc1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid?

The InChIKey is NAMVZPWTPFQVRF-SAXLDXEJSA-N. The full InChI is InChI=1S/C53H53N5O8/c59-47-23-21-44(45-22-24-49(61)57-50(45)47)48(60)32-54-30-35-17-19-41(20-18-35)56-52(64)55-31-36-13-15-38(16-14-36)34-66-42-10-6-9-40(29-42)53(65,51(62)63)46-12-5-4-11-43(46)39-25-27-58(28-26-39)33-37-7-2-1-3-8-37/h1-24,29,39,48,54,59-60,65H,25-28,30-34H2,(H,57,61)(H,62,63)(H2,55,56,64)/t48-,53-/m0/s1.

What are the key properties of (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid?

(2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 888.03 g/mol, XLogP of 7.66, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(1-benzylpiperidin-4-yl)phenyl]-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 129073426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).