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

C51H53N5O9 — CID 126608323

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

(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 126608323) has the molecular formula C51H53N5O9 and a molecular weight of 880.01 g/mol. Its IUPAC name is (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
• PubChem CID: 126608323
• Molecular Formula: C51H53N5O9
• Molecular Weight: 880.01 g/mol
• Exact Mass: 879.38
• IUPAC Name: (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
• SMILES: O=C(NC1CN(C(=O)COc2cccc([C@@](O)(C(=O)O)c3ccccc3CC3CCN(Cc4ccccc4)CC3)c2)C1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C51H53N5O9/c57-44-19-17-41(42-18-20-46(59)54-48(42)44)45(58)28-52-27-34-13-15-36(16-14-34)49(61)53-39-30-56(31-39)47(60)32-65-40-11-6-10-38(26-40)51(64,50(62)63)43-12-5-4-9-37(43)25-33-21-23-55(24-22-33)29-35-7-2-1-3-8-35/h1-20,26,33,39,45,52,57-58,64H,21-25,27-32H2,(H,53,61)(H,54,59)(H,62,63)/t45-,51-/m0/s1
• InChIKey: IIIRLAATHGVCEY-OUBUFZLKSA-N
• XLogP: 4.85
• TPSA: 204.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid (CID 126608323) is (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid.

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

The canonical SMILES for (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is O=C(NC1CN(C(=O)COc2cccc([C@@](O)(C(=O)O)c3ccccc3CC3CCN(Cc4ccccc4)CC3)c2)C1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is IIIRLAATHGVCEY-OUBUFZLKSA-N. The full InChI is InChI=1S/C51H53N5O9/c57-44-19-17-41(42-18-20-46(59)54-48(42)44)45(58)28-52-27-34-13-15-36(16-14-34)49(61)53-39-30-56(31-39)47(60)32-65-40-11-6-10-38(26-40)51(64,50(62)63)43-12-5-4-9-37(43)25-33-21-23-55(24-22-33)29-35-7-2-1-3-8-35/h1-20,26,33,39,45,52,57-58,64H,21-25,27-32H2,(H,53,61)(H,54,59)(H,62,63)/t45-,51-/m0/s1.

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

(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 880.01 g/mol, XLogP of 4.85, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 126608323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).