methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate

C36H50N4O12 — CID 67493893

IUPACmethyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)CC(CN(CC(=O)OC)CC(=O)OC)(CN(Cc1ccccc1)Cc1ccccc1)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C36H50N4O12/c1-47-30(41)19-38(20-31(42)48-2)26-36(40(23-34(45)51-5)24-35(46)52-6,27-39(21-32(43)49-3)22-33(44)50-4)25-37(17-28-13-9-7-10-14-28)18-29-15-11-8-12-16-29/h7-16H,17-27H2,1-6H3
InChIKeyZUDLWJLNFNEQJO-UHFFFAOYSA-N
MW730.81 g/mol
LogP0.37
Rot. Bonds23

About methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 67493893) has the molecular formula C36H50N4O12 and a molecular weight of 730.81 g/mol. Its IUPAC name is methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID67493893
Molecular FormulaC36H50N4O12
Molecular Weight730.81 g/mol
Exact Mass730.34
IUPAC Namemethyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)CC(CN(CC(=O)OC)CC(=O)OC)(CN(Cc1ccccc1)Cc1ccccc1)N(CC(=O)OC)CC(=O)OC
InChIInChI=1S/C36H50N4O12/c1-47-30(41)19-38(20-31(42)48-2)26-36(40(23-34(45)51-5)24-35(46)52-6,27-39(21-32(43)49-3)22-33(44)50-4)25-37(17-28-13-9-7-10-14-28)18-29-15-11-8-12-16-29/h7-16H,17-27H2,1-6H3
InChIKeyZUDLWJLNFNEQJO-UHFFFAOYSA-N
XLogP0.37
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

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CID 142841781
methyl 2-[benzyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetate
CID 60565095
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
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methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
CID 55820086
methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
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methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
methyl 2-[benzyl-[(2-iodonaphthalen-1-yl)methyl]amino]acetate
CID 102044855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 67493893) is methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)CC(CN(CC(=O)OC)CC(=O)OC)(CN(Cc1ccccc1)Cc1ccccc1)N(CC(=O)OC)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is ZUDLWJLNFNEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O12/c1-47-30(41)19-38(20-31(42)48-2)26-36(40(23-34(45)51-5)24-35(46)52-6,27-39(21-32(43)49-3)22-33(44)50-4)25-37(17-28-13-9-7-10-14-28)18-29-15-11-8-12-16-29/h7-16H,17-27H2,1-6H3.
What are the key properties of methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 730.81 g/mol, XLogP of 0.37, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 67493893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).