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

C34H46N4O6 — CID 18038780

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

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18038780) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18038780
• Molecular Formula: C34H46N4O6
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.34
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C34H46N4O6/c1-22(2)27(37-32(42)44-34(7,8)9)30(40)38(20-19-35)28(25-18-14-13-15-23(25)3)29(39)36-26(31(41)43-33(4,5)6)21-24-16-11-10-12-17-24/h10-18,22,26-28H,20-21H2,1-9H3,(H,36,39)(H,37,42)
• InChIKey: WWYQPGWSDJPTJW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.01
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-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18038780) is tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)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-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is WWYQPGWSDJPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-22(2)27(37-32(42)44-34(7,8)9)30(40)38(20-19-35)28(25-18-14-13-15-23(25)3)29(39)36-26(31(41)43-33(4,5)6)21-24-16-11-10-12-17-24/h10-18,22,26-28H,20-21H2,1-9H3,(H,36,39)(H,37,42).

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

tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 606.76 g/mol, XLogP of 5.01, 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-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18038780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).