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

C36H48N4O6 — CID 18021785

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

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18021785) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18021785
• Molecular Formula: C36H48N4O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.36
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C=Cc1cccc(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)CC)c1
• InChI: InChI=1S/C36H48N4O6/c1-10-24(3)29(39-34(44)46-36(7,8)9)32(42)40(21-20-37)30(27-19-15-18-25(11-2)22-27)31(41)38-28(33(43)45-35(4,5)6)23-26-16-13-12-14-17-26/h11-19,22,24,28-30H,2,10,21,23H2,1,3-9H3,(H,38,41)(H,39,44)
• InChIKey: XBQVJDLEOBDTQT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.73
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-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18021785) is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)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-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is C=Cc1cccc(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)CC)c1.

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

The InChIKey is XBQVJDLEOBDTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-10-24(3)29(39-34(44)46-36(7,8)9)32(42)40(21-20-37)30(27-19-15-18-25(11-2)22-27)31(41)38-28(33(43)45-35(4,5)6)23-26-16-13-12-14-17-26/h11-19,22,24,28-30H,2,10,21,23H2,1,3-9H3,(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-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 632.80 g/mol, XLogP of 5.73, 13 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-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18021785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).