tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C35H48N4O6 — CID 18038915

About tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18038915) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18038915
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cc(C)cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C35H48N4O6/c1-22(2)28(38-33(43)45-35(8,9)10)31(41)39(17-16-36)29(26-19-23(3)18-24(4)20-26)30(40)37-27(32(42)44-34(5,6)7)21-25-14-12-11-13-15-25/h11-15,18-20,22,27-29H,17,21H2,1-10H3,(H,37,40)(H,38,43)
• InChIKey: KFBBIDYVMYRHOL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	5.32
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]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18038915) is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cc(C)cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is KFBBIDYVMYRHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-22(2)28(38-33(43)45-35(8,9)10)31(41)39(17-16-36)29(26-19-23(3)18-24(4)20-26)30(40)37-27(32(42)44-34(5,6)7)21-25-14-12-11-13-15-25/h11-15,18-20,22,27-29H,17,21H2,1-10H3,(H,37,40)(H,38,43).

What are the key properties of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 620.79 g/mol, XLogP of 5.32, 11 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]butanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18038915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).