5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C34H38N4O5S — CID 44815713

About 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 44815713) has the molecular formula C34H38N4O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 44815713
• Molecular Formula: C34H38N4O5S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.26
• IUPAC Name: 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: O=c1ccc2c(C(O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCC5)o4)s3)ccc(O)c2[nH]1
• InChI: InChI=1S/C34H38N4O5S/c39-29-13-11-27(28-12-14-31(41)38-32(28)29)30(40)21-36-18-16-25-9-10-26(44-25)20-35-17-15-24-19-37-33(43-24)34(42,23-7-4-8-23)22-5-2-1-3-6-22/h1-3,5-6,9-14,19,23,30,35-36,39-40,42H,4,7-8,15-18,20-21H2,(H,38,41)/t30?,34-/m0/s1
• InChIKey: BNLDVJFIXYOPEW-WQMUIRCLSA-N
• XLogP: 4.52
• TPSA: 143.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 44815713) is 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c(C(O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCC5)o4)s3)ccc(O)c2[nH]1.

What is the InChIKey of 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is BNLDVJFIXYOPEW-WQMUIRCLSA-N. The full InChI is InChI=1S/C34H38N4O5S/c39-29-13-11-27(28-12-14-31(41)38-32(28)29)30(40)21-36-18-16-25-9-10-26(44-25)20-35-17-15-24-19-37-33(43-24)34(42,23-7-4-8-23)22-5-2-1-3-6-22/h1-3,5-6,9-14,19,23,30,35-36,39-40,42H,4,7-8,15-18,20-21H2,(H,38,41)/t30?,34-/m0/s1.

What are the key properties of 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 614.77 g/mol, XLogP of 4.52, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[5-[[2-[2-[(R)-cyclobutyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 44815713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).