7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate

C62H121N3O6S3 — CID 178080997

IUPAC7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate
SMILESC=C(CCSCCC(CCCCC(=O)NC(CCSCCC)C(=O)NCCN1CCCCC1)SCCC(=O)OCCCCCCCC)OCCCCCCCC.CCCCCCCCC(CCCCCC)COC
InChIInChI=1S/C45H85N3O5S3.C17H36O/c1-5-8-10-12-14-21-33-52-40(4)25-36-55-37-26-41(56-39-28-44(50)53-34-22-15-13-11-9-6-2)23-17-18-24-43(49)47-42(27-38-54-35-7-3)45(51)46-29-32-48-30-19-16-20-31-48;1-4-6-8-10-11-13-15-17(16-18-3)14-12-9-7-5-2/h41-42H,4-39H2,1-3H3,(H,46,51)(H,47,49);17H,4-16H2,1-3H3
InChIKeyDKJREZQPBOWPIA-UHFFFAOYSA-N
MW1100.87 g/mol
LogP16.94
Rot. Bonds54

About 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate

7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate (PubChem CID 178080997) has the molecular formula C62H121N3O6S3 and a molecular weight of 1100.87 g/mol. Its IUPAC name is 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Name7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate
PubChem CID178080997
Molecular FormulaC62H121N3O6S3
Molecular Weight1100.87 g/mol
Exact Mass1099.84
IUPAC Name7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate
SMILESC=C(CCSCCC(CCCCC(=O)NC(CCSCCC)C(=O)NCCN1CCCCC1)SCCC(=O)OCCCCCCCC)OCCCCCCCC.CCCCCCCCC(CCCCCC)COC
InChIInChI=1S/C45H85N3O5S3.C17H36O/c1-5-8-10-12-14-21-33-52-40(4)25-36-55-37-26-41(56-39-28-44(50)53-34-22-15-13-11-9-6-2)23-17-18-24-43(49)47-42(27-38-54-35-7-3)45(51)46-29-32-48-30-19-16-20-31-48;1-4-6-8-10-11-13-15-17(16-18-3)14-12-9-7-5-2/h41-42H,4-39H2,1-3H3,(H,46,51)(H,47,49);17H,4-16H2,1-3H3
InChIKeyDKJREZQPBOWPIA-UHFFFAOYSA-N
XLogP16.94
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.87
LogP ≤ 516.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate with MolForge

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Related Compounds

tridecyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(3-pyrrolidin-1-ylpropylamino)butyl]sulfanylpropanoate
CID 171634320
dec-2-ynyl 3-[3-(2-hexyldecanoylamino)-4-oxo-4-(2-piperidin-1-ylethylamino)butyl]sulfanylpropanoate
CID 171634311
pentyl 3-(2-piperidin-1-ylethylsulfanyl)propanoate
CID 170534095
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate?
The IUPAC name of 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate (CID 178080997) is 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate.
What is the SMILES notation for 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate?
The canonical SMILES for 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate is C=C(CCSCCC(CCCCC(=O)NC(CCSCCC)C(=O)NCCN1CCCCC1)SCCC(=O)OCCCCCCCC)OCCCCCCCC.CCCCCCCCC(CCCCCC)COC.
What is the InChIKey of 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate?
The InChIKey is DKJREZQPBOWPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85N3O5S3.C17H36O/c1-5-8-10-12-14-21-33-52-40(4)25-36-55-37-26-41(56-39-28-44(50)53-34-22-15-13-11-9-6-2)23-17-18-24-43(49)47-42(27-38-54-35-7-3)45(51)46-29-32-48-30-19-16-20-31-48;1-4-6-8-10-11-13-15-17(16-18-3)14-12-9-7-5-2/h41-42H,4-39H2,1-3H3,(H,46,51)(H,47,49);17H,4-16H2,1-3H3.
What are the key properties of 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate?
7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate has a molecular weight of 1100.87 g/mol, XLogP of 16.94, 54 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)pentadecane;octyl 3-[1-(3-octoxybut-3-enylsulfanyl)-8-oxo-8-[[1-oxo-1-(2-piperidin-1-ylethylamino)-4-propylsulfanylbutan-2-yl]amino]octan-3-yl]sulfanylpropanoate is sourced from PubChem (CID 178080997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).