methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate

C26H43N5O6 — CID 21030185

IUPACmethyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)NCCN(CC(C)C)C(=O)NCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43N5O6/c1-20(2)17-30(15-13-27-23(33)29(6)19-22(32)36-7)24(34)28-14-16-31(25(35)37-26(3,4)5)18-21-11-9-8-10-12-21/h8-12,20H,13-19H2,1-7H3,(H,27,33)(H,28,34)
InChIKeyLPAYKPUCABSDJP-UHFFFAOYSA-N
MW521.66 g/mol
LogP2.91
Rot. Bonds12

About methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate

methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate (PubChem CID 21030185) has the molecular formula C26H43N5O6 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate
PubChem CID21030185
Molecular FormulaC26H43N5O6
Molecular Weight521.66 g/mol
Exact Mass521.32
IUPAC Namemethyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)NCCN(CC(C)C)C(=O)NCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43N5O6/c1-20(2)17-30(15-13-27-23(33)29(6)19-22(32)36-7)24(34)28-14-16-31(25(35)37-26(3,4)5)18-21-11-9-8-10-12-21/h8-12,20H,13-19H2,1-7H3,(H,27,33)(H,28,34)
InChIKeyLPAYKPUCABSDJP-UHFFFAOYSA-N
XLogP2.91
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate?
The IUPAC name of methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate (CID 21030185) is methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate?
The canonical SMILES for methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate is COC(=O)CN(C)C(=O)NCCN(CC(C)C)C(=O)NCCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate?
The InChIKey is LPAYKPUCABSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O6/c1-20(2)17-30(15-13-27-23(33)29(6)19-22(32)36-7)24(34)28-14-16-31(25(35)37-26(3,4)5)18-21-11-9-8-10-12-21/h8-12,20H,13-19H2,1-7H3,(H,27,33)(H,28,34).
What are the key properties of methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate?
methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate has a molecular weight of 521.66 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylcarbamoyl-(2-methylpropyl)amino]ethylcarbamoyl-methylamino]acetate is sourced from PubChem (CID 21030185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).