methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate

C26H39N3O6 — CID 18044797

About methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18044797) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18044797
• Molecular Formula: C26H39N3O6
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.28
• IUPAC Name: methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate
• SMILES: C=CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1
• InChI: InChI=1S/C26H39N3O6/c1-9-14-29(24(32)20(15-17(2)3)28-25(33)35-26(5,6)7)22(19-12-10-18(4)11-13-19)23(31)27-16-21(30)34-8/h9-13,17,20,22H,1,14-16H2,2-8H3,(H,27,31)(H,28,33)
• InChIKey: CMVKNTOFIBKFDO-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18044797) is methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate is C=CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1.

What is the InChIKey of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate?

The InChIKey is CMVKNTOFIBKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-9-14-29(24(32)20(15-17(2)3)28-25(33)35-26(5,6)7)22(19-12-10-18(4)11-13-19)23(31)27-16-21(30)34-8/h9-13,17,20,22H,1,14-16H2,2-8H3,(H,27,31)(H,28,33).

What are the key properties of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 489.61 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18044797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).