3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid

C33H41N3O7 — CID 175099071

About 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid

3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid (PubChem CID 175099071) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid
• PubChem CID: 175099071
• Molecular Formula: C33H41N3O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.29
• IUPAC Name: 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid
• SMILES: COc1cc2oc(C3(OCCCN4CCOCC4)C=CC=C(c4ccccc4)C3C)nc2cc1CNC(C)(CO)C(=O)O
• InChI: InChI=1S/C33H41N3O7/c1-23-26(24-9-5-4-6-10-24)11-7-12-33(23,42-16-8-13-36-14-17-41-18-15-36)30-35-27-19-25(28(40-3)20-29(27)43-30)21-34-32(2,22-37)31(38)39/h4-7,9-12,19-20,23,34,37H,8,13-18,21-22H2,1-3H3,(H,38,39)
• InChIKey: IHPGNPMPXLGDPP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 126.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
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 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid?

The IUPAC name of 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid (CID 175099071) is 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid.

What is the SMILES notation for 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid?

The canonical SMILES for 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid is COc1cc2oc(C3(OCCCN4CCOCC4)C=CC=C(c4ccccc4)C3C)nc2cc1CNC(C)(CO)C(=O)O.

What is the InChIKey of 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid?

The InChIKey is IHPGNPMPXLGDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-23-26(24-9-5-4-6-10-24)11-7-12-33(23,42-16-8-13-36-14-17-41-18-15-36)30-35-27-19-25(28(40-3)20-29(27)43-30)21-34-32(2,22-37)31(38)39/h4-7,9-12,19-20,23,34,37H,8,13-18,21-22H2,1-3H3,(H,38,39).

What are the key properties of 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid?

3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid has a molecular weight of 591.71 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[6-methoxy-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 175099071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).