[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate

C74H141N3O21S — CID 167551654

IUPAC[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C74H141N3O21S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-72(82)97-39-29-31-67(98-73(83)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)64-99-65-68(75)74(84)77-69(63-78)70(80)32-30-38-85-41-43-87-45-47-89-49-51-91-53-55-93-57-59-95-61-62-96-60-58-94-56-54-92-52-50-90-48-46-88-44-42-86-40-37-66(79)35-36-71(76)81/h67-69,78H,3-65,75H2,1-2H3,(H2,76,81)(H,77,84)/t67-,68+,69+/m1/s1
InChIKeyCMHFTOZFVDGJLZ-HHMRZWQCSA-N
MW1441.01 g/mol
LogP10.49
Rot. Bonds84

About [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate

[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate (PubChem CID 167551654) has the molecular formula C74H141N3O21S and a molecular weight of 1441.01 g/mol. Its IUPAC name is [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate.

Molecular Properties

Compound Name[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate
PubChem CID167551654
Molecular FormulaC74H141N3O21S
Molecular Weight1441.01 g/mol
Exact Mass1439.98
IUPAC Name[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C74H141N3O21S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-72(82)97-39-29-31-67(98-73(83)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)64-99-65-68(75)74(84)77-69(63-78)70(80)32-30-38-85-41-43-87-45-47-89-49-51-91-53-55-93-57-59-95-61-62-96-60-58-94-56-54-92-52-50-90-48-46-88-44-42-86-40-37-66(79)35-36-71(76)81/h67-69,78H,3-65,75H2,1-2H3,(H2,76,81)(H,77,84)/t67-,68+,69+/m1/s1
InChIKeyCMHFTOZFVDGJLZ-HHMRZWQCSA-N
XLogP10.49
TPSA315.94 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds84
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.01
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate
CID 167669166
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate
CID 167535811
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate
CID 167699067
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-propanoyloxypropan-2-yl] hexadecanoate
CID 167696395
3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171353758
hexadecyl 4-[(2R)-2-amino-3-[[(2S)-7-(dimethylamino)-1-hydroxy-3-oxoheptan-2-yl]amino]-3-oxopropyl]sulfanylbutanoate
CID 158594618
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[5-[2-amino-3-[[1-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-4-propanoyloxypentyl] propanoate
CID 168846755
2-[(2S)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl octadecanoate
CID 118524215
(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 46202893
[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 161207710
2-[2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 160523406

Frequently Asked Questions

What is the IUPAC name of [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate?
The IUPAC name of [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate (CID 167551654) is [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate.
What is the SMILES notation for [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate?
The canonical SMILES for [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCC(N)=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate?
The InChIKey is CMHFTOZFVDGJLZ-HHMRZWQCSA-N. The full InChI is InChI=1S/C74H141N3O21S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-72(82)97-39-29-31-67(98-73(83)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)64-99-65-68(75)74(84)77-69(63-78)70(80)32-30-38-85-41-43-87-45-47-89-49-51-91-53-55-93-57-59-95-61-62-96-60-58-94-56-54-92-52-50-90-48-46-88-44-42-86-40-37-66(79)35-36-71(76)81/h67-69,78H,3-65,75H2,1-2H3,(H2,76,81)(H,77,84)/t67-,68+,69+/m1/s1.
What are the key properties of [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate?
[(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate has a molecular weight of 1441.01 g/mol, XLogP of 10.49, 84 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-4-hexadecanoyloxypentyl] hexadecanoate is sourced from PubChem (CID 167551654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).