tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C42H62N4O10 — CID 170689434

IUPACtert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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)CCN1C(=O)c2cccc3cccc(c23)C1=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C42H62N4O10/c1-39(2,3)53-32(47)25-44(26-33(48)54-40(4,5)6)21-19-43(20-22-45(27-34(49)55-41(7,8)9)28-35(50)56-42(10,11)12)23-24-46-37(51)30-17-13-15-29-16-14-18-31(36(29)30)38(46)52/h13-18H,19-28H2,1-12H3
InChIKeyNLXKFZKXPAWHTI-UHFFFAOYSA-N
MW782.98 g/mol
LogP4.71
Rot. Bonds17

About tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 170689434) has the molecular formula C42H62N4O10 and a molecular weight of 782.98 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID170689434
Molecular FormulaC42H62N4O10
Molecular Weight782.98 g/mol
Exact Mass782.45
IUPAC Nametert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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)CCN1C(=O)c2cccc3cccc(c23)C1=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C42H62N4O10/c1-39(2,3)53-32(47)25-44(26-33(48)54-40(4,5)6)21-19-43(20-22-45(27-34(49)55-41(7,8)9)28-35(50)56-42(10,11)12)23-24-46-37(51)30-17-13-15-29-16-14-18-31(36(29)30)38(46)52/h13-18H,19-28H2,1-12H3
InChIKeyNLXKFZKXPAWHTI-UHFFFAOYSA-N
XLogP4.71
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

Alrestatin
CID 2120
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
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CID 2834390
Ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate
CID 3142998
2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2826521
2-[2-(4-Methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
CID 2905953
Methyl 1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-butanoate
CID 3101979
2-[3-(4-morpholinyl)-3-oxopropyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2839452
(1,3,6,8-Tetraoxo-1,3,6,8-tetrahydrobenzo[lmn]-3,8-phenanthroline-2,7-diyl)bis(ethane-2,1-diyl) diacetate
CID 2852748
2-[1-methyl-2-(4-morpholinyl)-2-oxoethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2888705
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3641698
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CID 4326962

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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 170689434) is tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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)CCN1C(=O)c2cccc3cccc(c23)C1=O)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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is NLXKFZKXPAWHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N4O10/c1-39(2,3)53-32(47)25-44(26-33(48)54-40(4,5)6)21-19-43(20-22-45(27-34(49)55-41(7,8)9)28-35(50)56-42(10,11)12)23-24-46-37(51)30-17-13-15-29-16-14-18-31(36(29)30)38(46)52/h13-18H,19-28H2,1-12H3.
What are the key properties of tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 782.98 g/mol, XLogP of 4.71, 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-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 170689434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).