tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate

C31H59N5O6 — CID 140515813

About tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate

tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate (PubChem CID 140515813) has the molecular formula C31H59N5O6 and a molecular weight of 597.84 g/mol. Its IUPAC name is tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
• PubChem CID: 140515813
• Molecular Formula: C31H59N5O6
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.45
• IUPAC Name: tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
• SMILES: CC(O)CN(CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OC(C)(C)C)CC3)CN2)CC1)CC(C)O
• InChI: InChI=1S/C31H59N5O6/c1-21(37)19-36(20-22(2)38)14-15-41-27-12-10-26(11-13-27)35-30-33-16-25(17-34-30)23-6-8-24(9-7-23)29(40)32-18-28(39)42-31(3,4)5/h21-27,30,33-35,37-38H,6-20H2,1-5H3,(H,32,40)
• InChIKey: PGGPXQKGKHEZHP-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 144.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate (CID 140515813) is tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate is CC(O)CN(CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OC(C)(C)C)CC3)CN2)CC1)CC(C)O.

What is the InChIKey of tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The InChIKey is PGGPXQKGKHEZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N5O6/c1-21(37)19-36(20-22(2)38)14-15-41-27-12-10-26(11-13-27)35-30-33-16-25(17-34-30)23-6-8-24(9-7-23)29(40)32-18-28(39)42-31(3,4)5/h21-27,30,33-35,37-38H,6-20H2,1-5H3,(H,32,40).

What are the key properties of tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate has a molecular weight of 597.84 g/mol, XLogP of 1.32, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 140515813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).