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

C79H83NO14 — CID 172522192

IUPAC1,3-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
SMILESCC(C)(C)OC(=O)N(CCCC(=O)OC(COC(=O)CCc1ccc(-c2ccccc2)cc1)COC(=O)CCc1ccc(-c2ccccc2)cc1)CCCC(=O)OC(COC(=O)CCc1ccc(-c2ccccc2)cc1)COC(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C79H83NO14/c1-79(2,3)94-78(87)80(52-16-26-76(85)92-70(54-88-72(81)48-36-58-28-40-66(41-29-58)62-18-8-4-9-19-62)55-89-73(82)49-37-59-30-42-67(43-31-59)63-20-10-5-11-21-63)53-17-27-77(86)93-71(56-90-74(83)50-38-60-32-44-68(45-33-60)64-22-12-6-13-23-64)57-91-75(84)51-39-61-34-46-69(47-35-61)65-24-14-7-15-25-65/h4-15,18-25,28-35,40-47,70-71H,16-17,26-27,36-39,48-57H2,1-3H3
InChIKeyFULAHZWZSQAQBA-UHFFFAOYSA-N
MW1270.53 g/mol
LogP14.98
Rot. Bonds34

About 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

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 (PubChem CID 172522192) has the molecular formula C79H83NO14 and a molecular weight of 1270.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID172522192
Molecular FormulaC79H83NO14
Molecular Weight1270.53 g/mol
Exact Mass1269.58
IUPAC Name1,3-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
SMILESCC(C)(C)OC(=O)N(CCCC(=O)OC(COC(=O)CCc1ccc(-c2ccccc2)cc1)COC(=O)CCc1ccc(-c2ccccc2)cc1)CCCC(=O)OC(COC(=O)CCc1ccc(-c2ccccc2)cc1)COC(=O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C79H83NO14/c1-79(2,3)94-78(87)80(52-16-26-76(85)92-70(54-88-72(81)48-36-58-28-40-66(41-29-58)62-18-8-4-9-19-62)55-89-73(82)49-37-59-30-42-67(43-31-59)63-20-10-5-11-21-63)53-17-27-77(86)93-71(56-90-74(83)50-38-60-32-44-68(45-33-60)64-22-12-6-13-23-64)57-91-75(84)51-39-61-34-46-69(47-35-61)65-24-14-7-15-25-65/h4-15,18-25,28-35,40-47,70-71H,16-17,26-27,36-39,48-57H2,1-3H3
InChIKeyFULAHZWZSQAQBA-UHFFFAOYSA-N
XLogP14.98
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.53
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
CID 172522270
2-[[(2R)-2,3-bis[8-(4-phenylphenyl)octanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939639
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
CID 58675133
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
3-[[2,3-bis[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]propoxy-hydroxyphosphoryl]oxymethyl]-2,5-didodecylhexanedioic acid
CID 174174094
[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 168884917
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(CCCC(=O)OC(COC(=O)CCc1ccc(-c2ccccc2)cc1)COC(=O)CCc1ccc(-c2ccccc2)cc1)CCCC(=O)OC(COC(=O)CCc1ccc(-c2ccccc2)cc1)COC(=O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is FULAHZWZSQAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H83NO14/c1-79(2,3)94-78(87)80(52-16-26-76(85)92-70(54-88-72(81)48-36-58-28-40-66(41-29-58)62-18-8-4-9-19-62)55-89-73(82)49-37-59-30-42-67(43-31-59)63-20-10-5-11-21-63)53-17-27-77(86)93-71(56-90-74(83)50-38-60-32-44-68(45-33-60)64-22-12-6-13-23-64)57-91-75(84)51-39-61-34-46-69(47-35-61)65-24-14-7-15-25-65/h4-15,18-25,28-35,40-47,70-71H,16-17,26-27,36-39,48-57H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1270.53 g/mol, XLogP of 14.98, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172522192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).