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

C31H29N3O7 — CID 90204202

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

[(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204202) has the molecular formula C31H29N3O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204202
• Molecular Formula: C31H29N3O7
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.20
• IUPAC Name: [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1
• InChI: InChI=1S/C31H29N3O7/c35-26-13-11-24(25-12-14-28(37)33-30(25)26)27(36)17-32-16-22-9-10-23(41-22)18-40-21-8-4-7-20(15-21)29(34-31(38)39)19-5-2-1-3-6-19/h1-15,27,29,32,34-36H,16-18H2,(H,33,37)(H,38,39)/t27-,29-/m0/s1
• InChIKey: IOVNNLGUSFHNHU-YTMVLYRLSA-N
• XLogP: 4.59
• TPSA: 157.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204202) is [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

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

The canonical SMILES for [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)o2)c1.

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

The InChIKey is IOVNNLGUSFHNHU-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H29N3O7/c35-26-13-11-24(25-12-14-28(37)33-30(25)26)27(36)17-32-16-22-9-10-23(41-22)18-40-21-8-4-7-20(15-21)29(34-31(38)39)19-5-2-1-3-6-19/h1-15,27,29,32,34-36H,16-18H2,(H,33,37)(H,38,39)/t27-,29-/m0/s1.

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

[(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 555.59 g/mol, XLogP of 4.59, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).