tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate

C36H55N8O6+ — CID 123183780

About tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate

tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate (PubChem CID 123183780) has the molecular formula C36H55N8O6+ and a molecular weight of 695.89 g/mol. Its IUPAC name is tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate
• PubChem CID: 123183780
• Molecular Formula: C36H55N8O6+
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.42
• IUPAC Name: tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate
• SMILES: CN(CCCN(C)C(=O)OC(C)(C)C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(NC(=O)NC4CCCCC4)c(OCC(=O)OC(C)(C)C)c3)c12
• InChI: InChI=1S/C36H54N8O6/c1-35(2,3)49-29(45)22-48-28-19-26(15-16-27(28)42-33(46)41-25-13-10-9-11-14-25)40-32-30-24(20-37-31(30)38-23-39-32)21-43(7)17-12-18-44(8)34(47)50-36(4,5)6/h15-16,19-20,23,25H,9-14,17-18,21-22H2,1-8H3,(H2,41,42,46)(H2,37,38,39,40)/p+1
• InChIKey: LDADAMGXORUJMZ-UHFFFAOYSA-O
• XLogP: 5.98
• TPSA: 164.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate (CID 123183780) is tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate is CN(CCCN(C)C(=O)OC(C)(C)C)Cc1c[nH]c2[nH+]cnc(Nc3ccc(NC(=O)NC4CCCCC4)c(OCC(=O)OC(C)(C)C)c3)c12.

What is the InChIKey of tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate?

The InChIKey is LDADAMGXORUJMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H54N8O6/c1-35(2,3)49-29(45)22-48-28-19-26(15-16-27(28)42-33(46)41-25-13-10-9-11-14-25)40-32-30-24(20-37-31(30)38-23-39-32)21-43(7)17-12-18-44(8)34(47)50-36(4,5)6/h15-16,19-20,23,25H,9-14,17-18,21-22H2,1-8H3,(H2,41,42,46)(H2,37,38,39,40)/p+1.

What are the key properties of tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate?

tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate has a molecular weight of 695.89 g/mol, XLogP of 5.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-(cyclohexylcarbamoylamino)-5-[[5-[[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]phenoxy]acetate is sourced from PubChem (CID 123183780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).