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

C52H51FN4O8S — CID 134180599

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 134180599) has the molecular formula C52H51FN4O8S and a molecular weight of 911.06 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 134180599
• Molecular Formula: C52H51FN4O8S
• Molecular Weight: 911.06 g/mol
• Exact Mass: 910.34
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(C(=O)NCc2ccc(-c3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)s2)c1F
• InChI: InChI=1S/C52H51FN4O8S/c1-64-49-36(28-54-30-44(59)40-18-20-43(58)48-41(40)19-22-46(60)56-48)15-17-42(47(49)53)50(61)55-29-39-16-21-45(66-39)35-11-8-14-38(27-35)52(63,37-12-6-3-7-13-37)51(62)65-32-34-23-25-57(26-24-34)31-33-9-4-2-5-10-33/h2-22,27,34,44,54,58-59,63H,23-26,28-32H2,1H3,(H,55,61)(H,56,60)/t44-,52-/m0/s1
• InChIKey: GTJDTIJHWKUXHA-BNANEBBXSA-N
• XLogP: 7.55
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	911.06
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate (CID 134180599) is (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate is COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(C(=O)NCc2ccc(-c3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)s2)c1F.

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

The InChIKey is GTJDTIJHWKUXHA-BNANEBBXSA-N. The full InChI is InChI=1S/C52H51FN4O8S/c1-64-49-36(28-54-30-44(59)40-18-20-43(58)48-41(40)19-22-46(60)56-48)15-17-42(47(49)53)50(61)55-29-39-16-21-45(66-39)35-11-8-14-38(27-35)52(63,37-12-6-3-7-13-37)51(62)65-32-34-23-25-57(26-24-34)31-33-9-4-2-5-10-33/h2-22,27,34,44,54,58-59,63H,23-26,28-32H2,1H3,(H,55,61)(H,56,60)/t44-,52-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 911.06 g/mol, XLogP of 7.55, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 134180599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).