methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate

C26H39N3O4 — CID 123610333

About methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate

methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate (PubChem CID 123610333) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate
• PubChem CID: 123610333
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate
• SMILES: CCN(c1cc(C#CCNC)cc(C(=O)OC)c1C)C1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C26H39N3O4/c1-8-29(21-13-11-20(12-14-21)28-25(31)33-26(3,4)5)23-17-19(10-9-15-27-6)16-22(18(23)2)24(30)32-7/h16-17,20-21,27H,8,11-15H2,1-7H3,(H,28,31)
• InChIKey: QPZJXJKBJWUYPL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate?

The IUPAC name of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate (CID 123610333) is methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate.

What is the SMILES notation for methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate?

The canonical SMILES for methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate is CCN(c1cc(C#CCNC)cc(C(=O)OC)c1C)C1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate?

The InChIKey is QPZJXJKBJWUYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-8-29(21-13-11-20(12-14-21)28-25(31)33-26(3,4)5)23-17-19(10-9-15-27-6)16-22(18(23)2)24(30)32-7/h16-17,20-21,27H,8,11-15H2,1-7H3,(H,28,31).

What are the key properties of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate?

methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate has a molecular weight of 457.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate is sourced from PubChem (CID 123610333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).