tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

C38H46N4O7 — CID 18067280

About tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18067280) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18067280
• Molecular Formula: C38H46N4O7
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.34
• IUPAC Name: tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H46N4O7/c1-25-13-11-12-16-29(25)32(33(44)40-31(35(46)48-37(2,3)4)24-26-14-9-8-10-15-26)42(22-21-39)34(45)30(41-36(47)49-38(5,6)7)23-27-17-19-28(43)20-18-27/h8-20,30-32,43H,22-24H2,1-7H3,(H,40,44)(H,41,47)
• InChIKey: VLAPMNALYARFIP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18067280) is tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]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(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is VLAPMNALYARFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-25-13-11-12-16-29(25)32(33(44)40-31(35(46)48-37(2,3)4)24-26-14-9-8-10-15-26)42(22-21-39)34(45)30(41-36(47)49-38(5,6)7)23-27-17-19-28(43)20-18-27/h8-20,30-32,43H,22-24H2,1-7H3,(H,40,44)(H,41,47).

What are the key properties of tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 670.81 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18067280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).