1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate

C66H67NO12 — CID 172522242

IUPAC1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate
SMILESO=C(CCc1ccc2ccccc2c1)OCC(COC(=O)CCc1ccc2ccccc2c1)OC(=O)CCCNCCCC(=O)OC(COC(=O)CCc1ccc2ccccc2c1)COC(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C66H67NO12/c68-61(33-25-47-21-29-51-11-1-5-15-55(51)39-47)74-43-59(44-75-62(69)34-26-48-22-30-52-12-2-6-16-56(52)40-48)78-65(72)19-9-37-67-38-10-20-66(73)79-60(45-76-63(70)35-27-49-23-31-53-13-3-7-17-57(53)41-49)46-77-64(71)36-28-50-24-32-54-14-4-8-18-58(54)42-50/h1-8,11-18,21-24,29-32,39-42,59-60,67H,9-10,19-20,25-28,33-38,43-46H2
InChIKeyBAHBLPKZCCDLOP-UHFFFAOYSA-N
MW1066.26 g/mol
LogP11.28
Rot. Bonds30

About 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate

1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate (PubChem CID 172522242) has the molecular formula C66H67NO12 and a molecular weight of 1066.26 g/mol. Its IUPAC name is 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate.

Molecular Properties

Compound Name1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate
PubChem CID172522242
Molecular FormulaC66H67NO12
Molecular Weight1066.26 g/mol
Exact Mass1065.47
IUPAC Name1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate
SMILESO=C(CCc1ccc2ccccc2c1)OCC(COC(=O)CCc1ccc2ccccc2c1)OC(=O)CCCNCCCC(=O)OC(COC(=O)CCc1ccc2ccccc2c1)COC(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C66H67NO12/c68-61(33-25-47-21-29-51-11-1-5-15-55(51)39-47)74-43-59(44-75-62(69)34-26-48-22-30-52-12-2-6-16-56(52)40-48)78-65(72)19-9-37-67-38-10-20-66(73)79-60(45-76-63(70)35-27-49-23-31-53-13-3-7-17-57(53)41-49)46-77-64(71)36-28-50-24-32-54-14-4-8-18-58(54)42-50/h1-8,11-18,21-24,29-32,39-42,59-60,67H,9-10,19-20,25-28,33-38,43-46H2
InChIKeyBAHBLPKZCCDLOP-UHFFFAOYSA-N
XLogP11.28
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.26
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334
pyridin-2-ylmethyl 3-naphthalen-2-ylpropanoate
CID 135060944
[1-[(2R)-3-(10-anthracen-2-yldecanoyloxy)-2-[10-(3,5-dibromo-4-methoxyphenyl)decanoyloxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 18607950
1,3-bis[3-(4-phenylphenyl)propanoyloxy]propan-2-yl 4-[[4-[1,3-bis[3-(4-phenylphenyl)propanoyloxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 172522192
N-methyl-3-naphthalen-2-ylpropanamide
CID 47293107
1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
CID 163573684
4-(2-naphthalen-2-ylethylamino)butanenitrile
CID 115231991
1-naphthalen-2-ylethyl pentanoate
CID 46886522
N-(2-naphthalen-2-ylethyl)formamide
CID 12581518

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate?
The IUPAC name of 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate (CID 172522242) is 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate.
What is the SMILES notation for 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate?
The canonical SMILES for 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate is O=C(CCc1ccc2ccccc2c1)OCC(COC(=O)CCc1ccc2ccccc2c1)OC(=O)CCCNCCCC(=O)OC(COC(=O)CCc1ccc2ccccc2c1)COC(=O)CCc1ccc2ccccc2c1.
What is the InChIKey of 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate?
The InChIKey is BAHBLPKZCCDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H67NO12/c68-61(33-25-47-21-29-51-11-1-5-15-55(51)39-47)74-43-59(44-75-62(69)34-26-48-22-30-52-12-2-6-16-56(52)40-48)78-65(72)19-9-37-67-38-10-20-66(73)79-60(45-76-63(70)35-27-49-23-31-53-13-3-7-17-57(53)41-49)46-77-64(71)36-28-50-24-32-54-14-4-8-18-58(54)42-50/h1-8,11-18,21-24,29-32,39-42,59-60,67H,9-10,19-20,25-28,33-38,43-46H2.
What are the key properties of 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate?
1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate has a molecular weight of 1066.26 g/mol, XLogP of 11.28, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate is sourced from PubChem (CID 172522242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).