pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate

C71H137N5O13 — CID 177295731

IUPACpentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCNC(=O)C(O)CN(CCO)CCCN(CC(O)C(=O)NCCCC(=O)OC(CCCCCCC)CCCCCCC)CC(O)C(=O)NCCCC(=O)OC(CCCCCCC)CCCCCCC
InChIInChI=1S/C71H137N5O13/c1-7-13-19-25-31-41-60(42-32-26-20-14-8-2)87-66(81)47-37-50-72-69(84)63(78)57-75(55-56-77)53-40-54-76(58-64(79)70(85)73-51-38-48-67(82)88-61(43-33-27-21-15-9-3)44-34-28-22-16-10-4)59-65(80)71(86)74-52-39-49-68(83)89-62(45-35-29-23-17-11-5)46-36-30-24-18-12-6/h60-65,77-80H,7-59H2,1-6H3,(H,72,84)(H,73,85)(H,74,86)
InChIKeyNVFNRLWFBVYZOZ-UHFFFAOYSA-N
MW1268.90 g/mol
LogP12.64
Rot. Bonds66

About pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate

pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate (PubChem CID 177295731) has the molecular formula C71H137N5O13 and a molecular weight of 1268.90 g/mol. Its IUPAC name is pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate.

Molecular Properties

Compound Namepentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate
PubChem CID177295731
Molecular FormulaC71H137N5O13
Molecular Weight1268.90 g/mol
Exact Mass1268.02
IUPAC Namepentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)CCCNC(=O)C(O)CN(CCO)CCCN(CC(O)C(=O)NCCCC(=O)OC(CCCCCCC)CCCCCCC)CC(O)C(=O)NCCCC(=O)OC(CCCCCCC)CCCCCCC
InChIInChI=1S/C71H137N5O13/c1-7-13-19-25-31-41-60(42-32-26-20-14-8-2)87-66(81)47-37-50-72-69(84)63(78)57-75(55-56-77)53-40-54-76(58-64(79)70(85)73-51-38-48-67(82)88-61(43-33-27-21-15-9-3)44-34-28-22-16-10-4)59-65(80)71(86)74-52-39-49-68(83)89-62(45-35-29-23-17-11-5)46-36-30-24-18-12-6/h60-65,77-80H,7-59H2,1-6H3,(H,72,84)(H,73,85)(H,74,86)
InChIKeyNVFNRLWFBVYZOZ-UHFFFAOYSA-N
XLogP12.64
TPSA253.60 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds66
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001268.90
LogP ≤ 512.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate with MolForge

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Related Compounds

3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 177295772
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644700
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
CID 166923274
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate?
The IUPAC name of pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate (CID 177295731) is pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate.
What is the SMILES notation for pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate?
The canonical SMILES for pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate is CCCCCCCC(CCCCCCC)OC(=O)CCCNC(=O)C(O)CN(CCO)CCCN(CC(O)C(=O)NCCCC(=O)OC(CCCCCCC)CCCCCCC)CC(O)C(=O)NCCCC(=O)OC(CCCCCCC)CCCCCCC.
What is the InChIKey of pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate?
The InChIKey is NVFNRLWFBVYZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H137N5O13/c1-7-13-19-25-31-41-60(42-32-26-20-14-8-2)87-66(81)47-37-50-72-69(84)63(78)57-75(55-56-77)53-40-54-76(58-64(79)70(85)73-51-38-48-67(82)88-61(43-33-27-21-15-9-3)44-34-28-22-16-10-4)59-65(80)71(86)74-52-39-49-68(83)89-62(45-35-29-23-17-11-5)46-36-30-24-18-12-6/h60-65,77-80H,7-59H2,1-6H3,(H,72,84)(H,73,85)(H,74,86).
What are the key properties of pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate?
pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate has a molecular weight of 1268.90 g/mol, XLogP of 12.64, 66 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate is sourced from PubChem (CID 177295731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).