methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate

C33H47N3O6 — CID 18217259

About methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18217259) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18217259
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• SMILES: CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
• InChI: InChI=1S/C33H47N3O6/c1-8-9-10-14-20-36(29(30(38)34-22-28(37)41-7)26-19-15-16-23(2)24(26)3)31(39)27(21-25-17-12-11-13-18-25)35-32(40)42-33(4,5)6/h11-13,15-19,27,29H,8-10,14,20-22H2,1-7H3,(H,34,38)(H,35,40)
• InChIKey: KLYNBXUTJGKSJZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (CID 18217259) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C.

What is the InChIKey of methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The InChIKey is KLYNBXUTJGKSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-8-9-10-14-20-36(29(30(38)34-22-28(37)41-7)26-19-15-16-23(2)24(26)3)31(39)27(21-25-17-12-11-13-18-25)35-32(40)42-33(4,5)6/h11-13,15-19,27,29H,8-10,14,20-22H2,1-7H3,(H,34,38)(H,35,40).

What are the key properties of methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 581.75 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,3-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18217259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).