(2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid

C43H41N3O8 — CID 175043858

About (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid

(2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 175043858) has the molecular formula C43H41N3O8 and a molecular weight of 727.81 g/mol. Its IUPAC name is (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
• PubChem CID: 175043858
• Molecular Formula: C43H41N3O8
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.29
• IUPAC Name: (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
• SMILES: O=C(c1cccc(COc2cccc([C@](O)(C(=O)O)c3ccccc3)c2)c1)N(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1ccccc1
• InChI: InChI=1S/C43H41N3O8/c47-37-20-18-35(36-19-21-39(49)45-40(36)37)38(48)26-44-22-9-23-46(27-29-10-3-1-4-11-29)41(50)31-13-7-12-30(24-31)28-54-34-17-8-16-33(25-34)43(53,42(51)52)32-14-5-2-6-15-32/h1-8,10-21,24-25,38,44,47-48,53H,9,22-23,26-28H2,(H,45,49)(H,51,52)/t38-,43-/m0/s1
• InChIKey: MLKLKIMXHAMPTB-SEAIMCLSSA-N
• XLogP: 5.49
• TPSA: 172.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The IUPAC name of (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid (CID 175043858) is (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid is O=C(c1cccc(COc2cccc([C@](O)(C(=O)O)c3ccccc3)c2)c1)N(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1ccccc1.

What is the InChIKey of (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

The InChIKey is MLKLKIMXHAMPTB-SEAIMCLSSA-N. The full InChI is InChI=1S/C43H41N3O8/c47-37-20-18-35(36-19-21-39(49)45-40(36)37)38(48)26-44-22-9-23-46(27-29-10-3-1-4-11-29)41(50)31-13-7-12-30(24-31)28-54-34-17-8-16-33(25-34)43(53,42(51)52)32-14-5-2-6-15-32/h1-8,10-21,24-25,38,44,47-48,53H,9,22-23,26-28H2,(H,45,49)(H,51,52)/t38-,43-/m0/s1.

What are the key properties of (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid?

(2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 727.81 g/mol, XLogP of 5.49, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[3-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 175043858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).