tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C36H50N4O6 — CID 18021845

About tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18021845) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18021845
• Molecular Formula: C36H50N4O6
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.37
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C36H50N4O6/c1-11-24(3)29(39-34(44)46-36(8,9)10)32(42)40(20-19-37)30(27-18-17-23(2)21-25(27)4)31(41)38-28(33(43)45-35(5,6)7)22-26-15-13-12-14-16-26/h12-18,21,24,28-30H,11,20,22H2,1-10H3,(H,38,41)(H,39,44)
• InChIKey: JRIAEWJCUGUDAW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	5.71
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 tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18021845) is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is JRIAEWJCUGUDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-11-24(3)29(39-34(44)46-36(8,9)10)32(42)40(20-19-37)30(27-18-17-23(2)21-25(27)4)31(41)38-28(33(43)45-35(5,6)7)22-26-15-13-12-14-16-26/h12-18,21,24,28-30H,11,20,22H2,1-10H3,(H,38,41)(H,39,44).

What are the key properties of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 634.82 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18021845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).