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

C25H36N4O6 — CID 18044512

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

methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18044512) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
• PubChem CID: 18044512
• Molecular Formula: C25H36N4O6
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.26
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36N4O6/c1-16(2)14-19(28-24(33)35-25(4,5)6)23(32)29(13-12-26)21(18-10-8-17(3)9-11-18)22(31)27-15-20(30)34-7/h8-11,16,19,21H,13-15H2,1-7H3,(H,27,31)(H,28,33)
• InChIKey: OOIXXZWBSXEPST-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18044512) is methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is OOIXXZWBSXEPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-16(2)14-19(28-24(33)35-25(4,5)6)23(32)29(13-12-26)21(18-10-8-17(3)9-11-18)22(31)27-15-20(30)34-7/h8-11,16,19,21H,13-15H2,1-7H3,(H,27,31)(H,28,33).

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

methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 488.59 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18044512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).