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

C52H55N5O10 — CID 122461749

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

(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid (PubChem CID 122461749) has the molecular formula C52H55N5O10 and a molecular weight of 910.04 g/mol. Its IUPAC name is (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid
• PubChem CID: 122461749
• Molecular Formula: C52H55N5O10
• Molecular Weight: 910.04 g/mol
• Exact Mass: 909.39
• IUPAC Name: (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid
• SMILES: COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1C(=O)N1CC(NC(=O)COc2cccc([C@@](O)(C(=O)O)c3ccccc3CC3CCN(Cc4ccccc4)CC3)c2)C1
• InChI: InChI=1S/C52H55N5O10/c1-66-46-25-35(27-53-28-45(59)40-16-18-44(58)49-41(40)17-19-47(60)55-49)14-15-42(46)50(62)57-30-38(31-57)54-48(61)32-67-39-12-7-11-37(26-39)52(65,51(63)64)43-13-6-5-10-36(43)24-33-20-22-56(23-21-33)29-34-8-3-2-4-9-34/h2-19,25-26,33,38,45,53,58-59,65H,20-24,27-32H2,1H3,(H,54,61)(H,55,60)(H,63,64)/t45-,52-/m0/s1
• InChIKey: BGHGWVLGCNOZIF-DOXOVQNESA-N
• XLogP: 4.86
• TPSA: 213.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.04
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid (CID 122461749) is (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-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-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid?

The canonical SMILES for (2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid is COc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1C(=O)N1CC(NC(=O)COc2cccc([C@@](O)(C(=O)O)c3ccccc3CC3CCN(Cc4ccccc4)CC3)c2)C1.

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

The InChIKey is BGHGWVLGCNOZIF-DOXOVQNESA-N. The full InChI is InChI=1S/C52H55N5O10/c1-66-46-25-35(27-53-28-45(59)40-16-18-44(58)49-41(40)17-19-47(60)55-49)14-15-42(46)50(62)57-30-38(31-57)54-48(61)32-67-39-12-7-11-37(26-39)52(65,51(63)64)43-13-6-5-10-36(43)24-33-20-22-56(23-21-33)29-34-8-3-2-4-9-34/h2-19,25-26,33,38,45,53,58-59,65H,20-24,27-32H2,1H3,(H,54,61)(H,55,60)(H,63,64)/t45-,52-/m0/s1.

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

(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid has a molecular weight of 910.04 g/mol, XLogP of 4.86, 18 rotatable bonds, 7 hydrogen bond donors, and 11 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-[[1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methoxybenzoyl]azetidin-3-yl]amino]-2-oxoethoxy]phenyl]acetic acid is sourced from PubChem (CID 122461749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).