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

C34H32N4O7 — CID 90204415

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

[(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204415) has the molecular formula C34H32N4O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204415
• Molecular Formula: C34H32N4O7
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.23
• IUPAC Name: [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)N[C@@H](c1ccccc1)c1cccc(OCC(=O)Nc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
• InChI: InChI=1S/C34H32N4O7/c39-28-15-13-26(27-14-16-30(41)37-33(27)28)29(40)19-35-18-21-9-11-24(12-10-21)36-31(42)20-45-25-8-4-7-23(17-25)32(38-34(43)44)22-5-2-1-3-6-22/h1-17,29,32,35,38-40H,18-20H2,(H,36,42)(H,37,41)(H,43,44)/t29-,32-/m0/s1
• InChIKey: FQQDSAIDFHLDTE-NYDCQLBNSA-N
• XLogP: 4.43
• TPSA: 173.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204415) is [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid.

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

The canonical SMILES for [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)N[C@@H](c1ccccc1)c1cccc(OCC(=O)Nc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1.

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

The InChIKey is FQQDSAIDFHLDTE-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H32N4O7/c39-28-15-13-26(27-14-16-30(41)37-33(27)28)29(40)19-35-18-21-9-11-24(12-10-21)36-31(42)20-45-25-8-4-7-23(17-25)32(38-34(43)44)22-5-2-1-3-6-22/h1-17,29,32,35,38-40H,18-20H2,(H,36,42)(H,37,41)(H,43,44)/t29-,32-/m0/s1.

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

[(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 608.65 g/mol, XLogP of 4.43, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[3-[2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).