tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C44H63N5O8 — CID 132564600

IUPACtert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccccc3)cn2)nc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C44H63N5O8/c1-41(2,3)54-37(50)28-47(29-38(51)55-42(4,5)6)22-24-49(25-23-48(30-39(52)56-43(7,8)9)31-40(53)57-44(10,11)12)34-19-21-36(46-27-34)35-20-18-33(26-45-35)32-16-14-13-15-17-32/h13-21,26-27H,22-25,28-31H2,1-12H3
InChIKeyLHXZHIXCRZQOGI-UHFFFAOYSA-N
MW790.02 g/mol
LogP6.59
Rot. Bonds17

About tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 132564600) has the molecular formula C44H63N5O8 and a molecular weight of 790.02 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID132564600
Molecular FormulaC44H63N5O8
Molecular Weight790.02 g/mol
Exact Mass789.47
IUPAC Nametert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccccc3)cn2)nc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C44H63N5O8/c1-41(2,3)54-37(50)28-47(29-38(51)55-42(4,5)6)22-24-49(25-23-48(30-39(52)56-43(7,8)9)31-40(53)57-44(10,11)12)34-19-21-36(46-27-34)35-20-18-33(26-45-35)32-16-14-13-15-17-32/h13-21,26-27H,22-25,28-31H2,1-12H3
InChIKeyLHXZHIXCRZQOGI-UHFFFAOYSA-N
XLogP6.59
TPSA140.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.02
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 132564600) is tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)c1ccc(-c2ccc(-c3ccccc3)cn2)nc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is LHXZHIXCRZQOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N5O8/c1-41(2,3)54-37(50)28-47(29-38(51)55-42(4,5)6)22-24-49(25-23-48(30-39(52)56-43(7,8)9)31-40(53)57-44(10,11)12)34-19-21-36(46-27-34)35-20-18-33(26-45-35)32-16-14-13-15-17-32/h13-21,26-27H,22-25,28-31H2,1-12H3.
What are the key properties of tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 790.02 g/mol, XLogP of 6.59, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[6-(5-phenyl-2-pyridinyl)-3-pyridinyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 132564600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).