methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate

C24H34N4O7 — CID 18021727

About methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18021727) has the molecular formula C24H34N4O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18021727
• Molecular Formula: C24H34N4O7
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.24
• IUPAC Name: methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NCC(=O)OC)c1cccc(O)c1
• InChI: InChI=1S/C24H34N4O7/c1-7-15(2)19(27-23(33)35-24(3,4)5)22(32)28(12-11-25)20(16-9-8-10-17(29)13-16)21(31)26-14-18(30)34-6/h8-10,13,15,19-20,29H,7,12,14H2,1-6H3,(H,26,31)(H,27,33)
• InChIKey: DSYDFJQCXZUGCX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.01
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 methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (CID 18021727) is methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NCC(=O)OC)c1cccc(O)c1.

What is the InChIKey of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

The InChIKey is DSYDFJQCXZUGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7/c1-7-15(2)19(27-23(33)35-24(3,4)5)22(32)28(12-11-25)20(16-9-8-10-17(29)13-16)21(31)26-14-18(30)34-6/h8-10,13,15,19-20,29H,7,12,14H2,1-6H3,(H,26,31)(H,27,33).

What are the key properties of methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?

methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 490.56 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18021727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).