(2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate

C32H39N3O6 — CID 155238469

About (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate

(2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate (PubChem CID 155238469) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
• PubChem CID: 155238469
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
• SMILES: CC1=CC(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccc(OCC(=O)Oc3ccc(C)cc3C)cc2)=CN(C)C=C1
• InChI: InChI=1S/C32H39N3O6/c1-21-8-13-28(23(3)16-21)40-29(36)20-39-26-11-9-24(10-12-26)27(18-33-31(38)41-32(4,5)6)30(37)34-25-17-22(2)14-15-35(7)19-25/h8-17,19,27H,18,20H2,1-7H3,(H,33,38)(H,34,37)
• InChIKey: PPKBFEUMTMAFLV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?

The IUPAC name of (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate (CID 155238469) is (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate.

What is the SMILES notation for (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?

The canonical SMILES for (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate is CC1=CC(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccc(OCC(=O)Oc3ccc(C)cc3C)cc2)=CN(C)C=C1.

What is the InChIKey of (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?

The InChIKey is PPKBFEUMTMAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-21-8-13-28(23(3)16-21)40-29(36)20-39-26-11-9-24(10-12-26)27(18-33-31(38)41-32(4,5)6)30(37)34-25-17-22(2)14-15-35(7)19-25/h8-17,19,27H,18,20H2,1-7H3,(H,33,38)(H,34,37).

What are the key properties of (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate?

(2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate has a molecular weight of 561.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl) 2-[4-[1-[(1,5-dimethylazepin-3-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate is sourced from PubChem (CID 155238469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).