[(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C96H180N8O14S4 — CID 163604961

IUPAC[(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)C(N)SC1CC(=O)N(CCCCCN)C1=O)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)C(N)SC1CC(=O)N(CCCCCN)C1=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/2C48H90N4O7S2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-44(54)58-37-40(59-45(55)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2)38-60-39-41(50)46(56)47(51)61-42-36-43(53)52(48(42)57)35-31-27-30-34-49/h2*40-42,47H,3-39,49-51H2,1-2H3/t2*40-,41+,42?,47?/m11/s1
InChIKeyHAYMILLOBPEZQO-NQDXHDHUSA-N
MW1798.81 g/mol
LogP20.62
Rot. Bonds88

About [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 163604961) has the molecular formula C96H180N8O14S4 and a molecular weight of 1798.81 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID163604961
Molecular FormulaC96H180N8O14S4
Molecular Weight1798.81 g/mol
Exact Mass1797.25
IUPAC Name[(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)C(N)SC1CC(=O)N(CCCCCN)C1=O)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)C(N)SC1CC(=O)N(CCCCCN)C1=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/2C48H90N4O7S2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-44(54)58-37-40(59-45(55)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2)38-60-39-41(50)46(56)47(51)61-42-36-43(53)52(48(42)57)35-31-27-30-34-49/h2*40-42,47H,3-39,49-51H2,1-2H3/t2*40-,41+,42?,47?/m11/s1
InChIKeyHAYMILLOBPEZQO-NQDXHDHUSA-N
XLogP20.62
TPSA370.22 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds88
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.81
LogP ≤ 520.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 159210524
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175995693
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 163604961) is [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)C(N)SC1CC(=O)N(CCCCCN)C1=O)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)C(N)SC1CC(=O)N(CCCCCN)C1=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is HAYMILLOBPEZQO-NQDXHDHUSA-N. The full InChI is InChI=1S/2C48H90N4O7S2/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-44(54)58-37-40(59-45(55)33-29-26-24-22-20-18-16-14-12-10-8-6-4-2)38-60-39-41(50)46(56)47(51)61-42-36-43(53)52(48(42)57)35-31-27-30-34-49/h2*40-42,47H,3-39,49-51H2,1-2H3/t2*40-,41+,42?,47?/m11/s1.
What are the key properties of [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1798.81 g/mol, XLogP of 20.62, 88 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2,4-diamino-4-[1-(5-aminopentyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 163604961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).