methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate

C35H40N2O7 — CID 59899327

About methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate

methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate (PubChem CID 59899327) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate
• PubChem CID: 59899327
• Molecular Formula: C35H40N2O7
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.28
• IUPAC Name: methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate
• SMILES: CCCCC[C@@H](c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N(CC(=O)OC)C(=O)Oc1ccc(OC)cc1
• InChI: InChI=1S/C35H40N2O7/c1-5-6-8-13-32(37(24-33(38)41-4)35(39)44-30-20-18-28(40-3)19-21-30)26-14-16-29(17-15-26)42-23-22-31-25(2)43-34(36-31)27-11-9-7-10-12-27/h7,9-12,14-21,32H,5-6,8,13,22-24H2,1-4H3/t32-/m0/s1
• InChIKey: AOJBAYIWKBMAAQ-YTTGMZPUSA-N
• XLogP: 7.58
• TPSA: 100.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate?

The IUPAC name of methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate (CID 59899327) is methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate.

What is the SMILES notation for methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate?

The canonical SMILES for methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate is CCCCC[C@@H](c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N(CC(=O)OC)C(=O)Oc1ccc(OC)cc1.

What is the InChIKey of methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate?

The InChIKey is AOJBAYIWKBMAAQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H40N2O7/c1-5-6-8-13-32(37(24-33(38)41-4)35(39)44-30-20-18-28(40-3)19-21-30)26-14-16-29(17-15-26)42-23-22-31-25(2)43-34(36-31)27-11-9-7-10-12-27/h7,9-12,14-21,32H,5-6,8,13,22-24H2,1-4H3/t32-/m0/s1.

What are the key properties of methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate?

methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate has a molecular weight of 600.71 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexyl]amino]acetate is sourced from PubChem (CID 59899327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).