(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate

C53H57N5O9 — CID 122461620

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122461620) has the molecular formula C53H57N5O9 and a molecular weight of 908.07 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122461620
• Molecular Formula: C53H57N5O9
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.42
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CC(NC(=O)Cc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1
• InChI: InChI=1S/C53H57N5O9/c59-46-20-18-44(45-19-21-48(61)57-51(45)46)47(60)31-54-30-36-16-14-35(15-17-36)26-49(62)55-41-28-42(29-41)56-50(63)34-66-43-13-7-12-40(27-43)53(65,39-10-5-2-6-11-39)52(64)67-33-38-22-24-58(25-23-38)32-37-8-3-1-4-9-37/h1-21,27,38,41-42,47,54,59-60,65H,22-26,28-34H2,(H,55,62)(H,56,63)(H,57,61)/t41?,42?,47-,53-/m0/s1
• InChIKey: BUIHDDODORBMSZ-OMDUHCFBSA-N
• XLogP: 5.13
• TPSA: 202.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	908.07
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122461620) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NC1CC(NC(=O)Cc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The InChIKey is BUIHDDODORBMSZ-OMDUHCFBSA-N. The full InChI is InChI=1S/C53H57N5O9/c59-46-20-18-44(45-19-21-48(61)57-51(45)46)47(60)31-54-30-36-16-14-35(15-17-36)26-49(62)55-41-28-42(29-41)56-50(63)34-66-43-13-7-12-40(27-43)53(65,39-10-5-2-6-11-39)52(64)67-33-38-22-24-58(25-23-38)32-37-8-3-1-4-9-37/h1-21,27,38,41-42,47,54,59-60,65H,22-26,28-34H2,(H,55,62)(H,56,63)(H,57,61)/t41?,42?,47-,53-/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 908.07 g/mol, XLogP of 5.13, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]acetyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122461620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).