methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate

C23H31N5O8 — CID 18061567

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18061567) has the molecular formula C23H31N5O8 and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18061567
• Molecular Formula: C23H31N5O8
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31N5O8/c1-23(2,3)36-22(34)27-15(9-10-17(25)30)21(33)28(12-11-24)19(14-7-5-6-8-16(14)29)20(32)26-13-18(31)35-4/h5-8,15,19,29H,9-10,12-13H2,1-4H3,(H2,25,30)(H,26,32)(H,27,34)
• InChIKey: DOGVMRDLUNPWDN-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 201.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (CID 18061567) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is DOGVMRDLUNPWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8/c1-23(2,3)36-22(34)27-15(9-10-17(25)30)21(33)28(12-11-24)19(14-7-5-6-8-16(14)29)20(32)26-13-18(31)35-4/h5-8,15,19,29H,9-10,12-13H2,1-4H3,(H2,25,30)(H,26,32)(H,27,34).

What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 505.53 g/mol, XLogP of 0.23, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18061567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).