methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate

C26H38N2O5 — CID 86715567

About methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate

methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate (PubChem CID 86715567) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate
• PubChem CID: 86715567
• Molecular Formula: C26H38N2O5
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.28
• IUPAC Name: methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate
• SMILES: CCN(c1cc(C#CCO)cc(C(=O)OC)c1C)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H38N2O5/c1-8-28(21-13-11-20(12-14-21)27(6)25(31)33-26(3,4)5)23-17-19(10-9-15-29)16-22(18(23)2)24(30)32-7/h16-17,20-21,29H,8,11-15H2,1-7H3
• InChIKey: YDJGHEUPUSVKQS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate?

The IUPAC name of methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate (CID 86715567) is methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate.

What is the SMILES notation for methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate?

The canonical SMILES for methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate is CCN(c1cc(C#CCO)cc(C(=O)OC)c1C)C1CCC(N(C)C(=O)OC(C)(C)C)CC1.

What is the InChIKey of methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate?

The InChIKey is YDJGHEUPUSVKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-8-28(21-13-11-20(12-14-21)27(6)25(31)33-26(3,4)5)23-17-19(10-9-15-29)16-22(18(23)2)24(30)32-7/h16-17,20-21,29H,8,11-15H2,1-7H3.

What are the key properties of methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate?

methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate has a molecular weight of 458.60 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate is sourced from PubChem (CID 86715567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).