2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate

C52H62N4O14 — CID 10605942

IUPAC2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)CC(=O)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C52H62N4O14/c1-3-16-48(60)66-30-28-54(32-47(59)56(35-51(63)69-39-44-21-12-6-13-22-44)36-52(64)70-40-45-23-14-7-15-24-45)26-25-53(27-29-65-41(2)57)31-46(58)55(33-49(61)67-37-42-17-8-4-9-18-42)34-50(62)68-38-43-19-10-5-11-20-43/h4-15,17-24H,3,16,25-40H2,1-2H3
InChIKeyIKUWROFOAFWLFX-UHFFFAOYSA-N
MW967.08 g/mol
LogP4.13
Rot. Bonds31

About 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate

2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate (PubChem CID 10605942) has the molecular formula C52H62N4O14 and a molecular weight of 967.08 g/mol. Its IUPAC name is 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate.

Molecular Properties

Compound Name2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
PubChem CID10605942
Molecular FormulaC52H62N4O14
Molecular Weight967.08 g/mol
Exact Mass966.43
IUPAC Name2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)CC(=O)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C52H62N4O14/c1-3-16-48(60)66-30-28-54(32-47(59)56(35-51(63)69-39-44-21-12-6-13-22-44)36-52(64)70-40-45-23-14-7-15-24-45)26-25-53(27-29-65-41(2)57)31-46(58)55(33-49(61)67-37-42-17-8-4-9-18-42)34-50(62)68-38-43-19-10-5-11-20-43/h4-15,17-24H,3,16,25-40H2,1-2H3
InChIKeyIKUWROFOAFWLFX-UHFFFAOYSA-N
XLogP4.13
TPSA204.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.08
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate with MolForge

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Related Compounds

2-[[2-[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-(2-butanoyloxyethyl)amino]ethyl-(2-butanoyloxyethyl)amino]acetyl]-(carboxymethyl)amino]acetic acid
CID 10485447
benzyl butanoate;propanoic acid
CID 175271849
benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
CID 175760727
benzyl butanoate isocyanate
CID 22617239
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl 3-[2-methoxyethyl-[2-[2-methoxyethyl-[2-[2-methoxyethyl(propanoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 118137228
benzyl acetate;butyl acetate
CID 158391193
benzyl 4-oxoheptanoate
CID 172815327
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-phenylbutyl butanoate
CID 59678642
4-[(2-oxo-2-phenylmethoxyethyl)-(2-phenylmethoxyethyl)amino]butanoic acid
CID 154635765
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate?
The IUPAC name of 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate (CID 10605942) is 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate.
What is the SMILES notation for 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate?
The canonical SMILES for 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate is CCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)CC(=O)N(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate?
The InChIKey is IKUWROFOAFWLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N4O14/c1-3-16-48(60)66-30-28-54(32-47(59)56(35-51(63)69-39-44-21-12-6-13-22-44)36-52(64)70-40-45-23-14-7-15-24-45)26-25-53(27-29-65-41(2)57)31-46(58)55(33-49(61)67-37-42-17-8-4-9-18-42)34-50(62)68-38-43-19-10-5-11-20-43/h4-15,17-24H,3,16,25-40H2,1-2H3.
What are the key properties of 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate?
2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate has a molecular weight of 967.08 g/mol, XLogP of 4.13, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-acetyloxyethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]-2-oxoethyl]amino]ethyl butanoate is sourced from PubChem (CID 10605942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).