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

C55H61N5O10 — CID 122461590

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122461590) has the molecular formula C55H61N5O10 and a molecular weight of 952.12 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122461590
• Molecular Formula: C55H61N5O10
• Molecular Weight: 952.12 g/mol
• Exact Mass: 951.44
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: CC(C)Oc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)C2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C55H61N5O10/c1-35(2)70-49-26-38(16-17-39(49)30-56-31-48(62)45-18-20-47(61)52-46(45)19-21-50(63)59-52)53(65)58-43-28-42(29-43)57-51(64)34-68-44-15-9-14-41(27-44)55(67,40-12-7-4-8-13-40)54(66)69-33-37-22-24-60(25-23-37)32-36-10-5-3-6-11-36/h3-21,26-27,35,37,42-43,48,56,61-62,67H,22-25,28-34H2,1-2H3,(H,57,64)(H,58,65)(H,59,63)/t42?,43?,48-,55-/m0/s1
• InChIKey: GCRADKIDPNUPKO-CKGIHUNXSA-N
• XLogP: 5.99
• TPSA: 211.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.12
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122461590) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]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-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is CC(C)Oc1cc(C(=O)NC2CC(NC(=O)COc3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)C2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is GCRADKIDPNUPKO-CKGIHUNXSA-N. The full InChI is InChI=1S/C55H61N5O10/c1-35(2)70-49-26-38(16-17-39(49)30-56-31-48(62)45-18-20-47(61)52-46(45)19-21-50(63)59-52)53(65)58-43-28-42(29-43)57-51(64)34-68-44-15-9-14-41(27-44)55(67,40-12-7-4-8-13-40)54(66)69-33-37-22-24-60(25-23-37)32-36-10-5-3-6-11-36/h3-21,26-27,35,37,42-43,48,56,61-62,67H,22-25,28-34H2,1-2H3,(H,57,64)(H,58,65)(H,59,63)/t42?,43?,48-,55-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 952.12 g/mol, XLogP of 5.99, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-propan-2-yloxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122461590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).