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

C52H55N5O9 — CID 122489159

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122489159) has the molecular formula C52H55N5O9 and a molecular weight of 894.04 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122489159
• Molecular Formula: C52H55N5O9
• Molecular Weight: 894.04 g/mol
• Exact Mass: 893.40
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(N[C@H]1CCN(C(=O)COc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)C1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C52H55N5O9/c58-45-20-18-43(44-19-21-47(60)55-49(44)45)46(59)30-53-29-35-14-16-38(17-15-35)50(62)54-41-24-27-57(32-41)48(61)34-65-42-13-7-12-40(28-42)52(64,39-10-5-2-6-11-39)51(63)66-33-37-22-25-56(26-23-37)31-36-8-3-1-4-9-36/h1-21,28,37,41,46,53,58-59,64H,22-27,29-34H2,(H,54,62)(H,55,60)/t41-,46-,52-/m0/s1
• InChIKey: PORYEHQNPDTBBM-ARWGCMNZSA-N
• XLogP: 5.16
• TPSA: 193.76 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	894.04
LogP ≤ 5	5.16
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-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122489159) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(N[C@H]1CCN(C(=O)COc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)C1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is PORYEHQNPDTBBM-ARWGCMNZSA-N. The full InChI is InChI=1S/C52H55N5O9/c58-45-20-18-43(44-19-21-47(60)55-49(44)45)46(59)30-53-29-35-14-16-38(17-15-35)50(62)54-41-24-27-57(32-41)48(61)34-65-42-13-7-12-40(28-42)52(64,39-10-5-2-6-11-39)51(63)66-33-37-22-25-56(26-23-37)31-36-8-3-1-4-9-36/h1-21,28,37,41,46,53,58-59,64H,22-27,29-34H2,(H,54,62)(H,55,60)/t41-,46-,52-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 894.04 g/mol, XLogP of 5.16, 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-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122489159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).