[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate

C42H79N3O8S2 — CID 58052086

IUPAC[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)NCCSSCCCC(=O)C(N)CCCCN)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H79N3O8S2/c1-3-5-7-9-11-13-15-17-19-26-40(48)51-34-36(53-42(50)27-20-18-16-14-12-10-8-6-4-2)35-52-41(49)29-28-39(47)45-31-33-55-54-32-23-25-38(46)37(44)24-21-22-30-43/h36-37H,3-35,43-44H2,1-2H3,(H,45,47)/t36-,37?/m0/s1
InChIKeyYZVZGCKEHQNJLK-NWDJCJOJSA-N
MW818.24 g/mol
LogP8.91
Rot. Bonds41

About [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate

[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 58052086) has the molecular formula C42H79N3O8S2 and a molecular weight of 818.24 g/mol. Its IUPAC name is [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate
PubChem CID58052086
Molecular FormulaC42H79N3O8S2
Molecular Weight818.24 g/mol
Exact Mass817.53
IUPAC Name[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)NCCSSCCCC(=O)C(N)CCCCN)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H79N3O8S2/c1-3-5-7-9-11-13-15-17-19-26-40(48)51-34-36(53-42(50)27-20-18-16-14-12-10-8-6-4-2)35-52-41(49)29-28-39(47)45-31-33-55-54-32-23-25-38(46)37(44)24-21-22-30-43/h36-37H,3-35,43-44H2,1-2H3,(H,45,47)/t36-,37?/m0/s1
InChIKeyYZVZGCKEHQNJLK-NWDJCJOJSA-N
XLogP8.91
TPSA177.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.24
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate 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

[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[(2R)-2-octanoyloxy-3-phosphorosooxypropyl] 10-aminodecanoate
CID 89019957
[(2R)-1-(12-aminododecanoyloxy)-3-phosphorosooxypropan-2-yl] pentadecanoate
CID 89019950
[(2S)-3-[4-[2-[2-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 143854636
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
4-O-[(2R)-2,3-di(butanoyloxy)propyl] 1-O-[2-(hexadecanoylamino)ethyl] butanedioate
CID 134439722
[3-[4-[2-[acetyl(methyl)amino]ethylamino]-4-oxobutanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 172537184
[3-(3-aminopropanoyloxy)-2-tetradecanoyloxypropyl] tetradecanoate
CID 174216214
[(2R)-2-dodecanoyloxy-3-nonadecanoyloxypropyl] icosanoate
CID 131771092
[(2R)-2-hexadecanoyloxy-3-octanoyloxypropyl] docosanoate
CID 131775632
[(2R)-1-octanoyloxy-3-pentadecanoyloxypropan-2-yl] octadecanoate
CID 131810509
[(2S)-2,3-di(decanoyloxy)propyl] henicosanoate
CID 131778613

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate (CID 58052086) is [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC(=O)NCCSSCCCC(=O)C(N)CCCCN)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is YZVZGCKEHQNJLK-NWDJCJOJSA-N. The full InChI is InChI=1S/C42H79N3O8S2/c1-3-5-7-9-11-13-15-17-19-26-40(48)51-34-36(53-42(50)27-20-18-16-14-12-10-8-6-4-2)35-52-41(49)29-28-39(47)45-31-33-55-54-32-23-25-38(46)37(44)24-21-22-30-43/h36-37H,3-35,43-44H2,1-2H3,(H,45,47)/t36-,37?/m0/s1.
What are the key properties of [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate?
[(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 818.24 g/mol, XLogP of 8.91, 41 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-[(5,9-diamino-4-oxononyl)disulfanyl]ethylamino]-4-oxobutanoyl]oxy-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 58052086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).