ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

C27H39N5O7 — CID 18061716

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18061716) has the molecular formula C27H39N5O7 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18061716
• Molecular Formula: C27H39N5O7
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N5O7/c1-7-38-22(34)10-12-30-24(35)23(19-15-17(2)14-18(3)16-19)32(13-11-28)25(36)20(8-9-21(29)33)31-26(37)39-27(4,5)6/h14-16,20,23H,7-10,12-13H2,1-6H3,(H2,29,33)(H,30,35)(H,31,37)
• InChIKey: QKMHAOTWLDIJHG-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 180.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	1.92
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 ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (CID 18061716) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is QKMHAOTWLDIJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O7/c1-7-38-22(34)10-12-30-24(35)23(19-15-17(2)14-18(3)16-19)32(13-11-28)25(36)20(8-9-21(29)33)31-26(37)39-27(4,5)6/h14-16,20,23H,7-10,12-13H2,1-6H3,(H2,29,33)(H,30,35)(H,31,37).

What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 545.64 g/mol, XLogP of 1.92, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18061716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).