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

C35H34N4O8 — CID 90204885

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

[(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204885) has the molecular formula C35H34N4O8 and a molecular weight of 638.68 g/mol. Its IUPAC name is [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204885
• Molecular Formula: C35H34N4O8
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.24
• IUPAC Name: [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: COc1cc(NC(=O)COc2cccc([C@@H](NC(=O)O)c3ccccc3)c2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C35H34N4O8/c1-46-30-17-24(11-10-23(30)18-36-19-29(41)26-12-14-28(40)34-27(26)13-15-31(42)38-34)37-32(43)20-47-25-9-5-8-22(16-25)33(39-35(44)45)21-6-3-2-4-7-21/h2-17,29,33,36,39-41H,18-20H2,1H3,(H,37,43)(H,38,42)(H,44,45)/t29?,33-/m0/s1
• InChIKey: TUZKKYPTPZKKGJ-CJEZNJPTSA-N
• XLogP: 4.44
• TPSA: 182.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204885) is [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid.

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

The canonical SMILES for [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid is COc1cc(NC(=O)COc2cccc([C@@H](NC(=O)O)c3ccccc3)c2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is TUZKKYPTPZKKGJ-CJEZNJPTSA-N. The full InChI is InChI=1S/C35H34N4O8/c1-46-30-17-24(11-10-23(30)18-36-19-29(41)26-12-14-28(40)34-27(26)13-15-31(42)38-34)37-32(43)20-47-25-9-5-8-22(16-25)33(39-35(44)45)21-6-3-2-4-7-21/h2-17,29,33,36,39-41H,18-20H2,1H3,(H,37,43)(H,38,42)(H,44,45)/t29?,33-/m0/s1.

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

[(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 638.68 g/mol, XLogP of 4.44, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[3-[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).