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

C29H35N3O6 — CID 18213269

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

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18213269) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18213269
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
• SMILES: C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C)c1C
• InChI: InChI=1S/C29H35N3O6/c1-8-32(25(26(34)30-18-24(33)37-7)22-16-12-13-19(2)20(22)3)27(35)23(17-21-14-10-9-11-15-21)31-28(36)38-29(4,5)6/h1,9-16,23,25H,17-18H2,2-7H3,(H,30,34)(H,31,36)
• InChIKey: MRMPHTSIJLNANB-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate (CID 18213269) is methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[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-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is C#CN(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-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate?

The InChIKey is MRMPHTSIJLNANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-8-32(25(26(34)30-18-24(33)37-7)22-16-12-13-19(2)20(22)3)27(35)23(17-21-14-10-9-11-15-21)31-28(36)38-29(4,5)6/h1,9-16,23,25H,17-18H2,2-7H3,(H,30,34)(H,31,36).

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

methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 521.61 g/mol, XLogP of 3.19, 9 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-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18213269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).