[(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C34H33N3O7 — CID 90204029

About [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204029) has the molecular formula C34H33N3O7 and a molecular weight of 595.65 g/mol. Its IUPAC name is [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204029
• Molecular Formula: C34H33N3O7
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.23
• IUPAC Name: [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: COc1cc(COc2cccc([C@@H](NC(=O)O)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C34H33N3O7/c1-43-30-16-21(20-44-25-9-5-8-23(17-25)32(37-34(41)42)22-6-3-2-4-7-22)10-11-24(30)18-35-19-29(39)26-12-14-28(38)33-27(26)13-15-31(40)36-33/h2-17,29,32,35,37-39H,18-20H2,1H3,(H,36,40)(H,41,42)/t29-,32-/m0/s1
• InChIKey: UYRRJYXDOXBGAT-NYDCQLBNSA-N
• XLogP: 5.00
• TPSA: 153.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204029) is [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is COc1cc(COc2cccc([C@@H](NC(=O)O)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is UYRRJYXDOXBGAT-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H33N3O7/c1-43-30-16-21(20-44-25-9-5-8-23(17-25)32(37-34(41)42)22-6-3-2-4-7-22)10-11-24(30)18-35-19-29(39)26-12-14-28(38)33-27(26)13-15-31(40)36-33/h2-17,29,32,35,37-39H,18-20H2,1H3,(H,36,40)(H,41,42)/t29-,32-/m0/s1.

What are the key properties of [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 595.65 g/mol, XLogP of 5.00, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).