7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid

C66H114N2O14S6 — CID 159844259

IUPAC7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid
SMILESC=CC(=O)OCCCC.CCCCCCCCCCCCSC(=S)SC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O.CCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O)C(=O)OCCCC
InChIInChI=1S/C33H57NO7S3.C26H45NO5S3.C7H12O2/c1-5-7-9-10-11-12-13-14-15-16-23-43-32(42)44-27(30(37)40-21-8-6-2)24-26(25-33(3,4)31(38)39)29(36)41-22-20-34-19-17-18-28(34)35;1-4-5-6-7-8-9-10-11-12-13-19-34-25(33)35-21(20-26(2,3)24(30)31)23(29)32-18-17-27-16-14-15-22(27)28;1-3-5-6-9-7(8)4-2/h26-27H,5-25H2,1-4H3,(H,38,39);21H,4-20H2,1-3H3,(H,30,31);4H,2-3,5-6H2,1H3
InChIKeyNPCAHWRUHIVOSG-UHFFFAOYSA-N
MW1352.04 g/mol
LogP16.25
Rot. Bonds48

About 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid

7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid (PubChem CID 159844259) has the molecular formula C66H114N2O14S6 and a molecular weight of 1352.04 g/mol. Its IUPAC name is 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid.

Molecular Properties

Compound Name7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid
PubChem CID159844259
Molecular FormulaC66H114N2O14S6
Molecular Weight1352.04 g/mol
Exact Mass1350.66
IUPAC Name7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid
SMILESC=CC(=O)OCCCC.CCCCCCCCCCCCSC(=S)SC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O.CCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O)C(=O)OCCCC
InChIInChI=1S/C33H57NO7S3.C26H45NO5S3.C7H12O2/c1-5-7-9-10-11-12-13-14-15-16-23-43-32(42)44-27(30(37)40-21-8-6-2)24-26(25-33(3,4)31(38)39)29(36)41-22-20-34-19-17-18-28(34)35;1-4-5-6-7-8-9-10-11-12-13-19-34-25(33)35-21(20-26(2,3)24(30)31)23(29)32-18-17-27-16-14-15-22(27)28;1-3-5-6-9-7(8)4-2/h26-27H,5-25H2,1-4H3,(H,38,39);21H,4-20H2,1-3H3,(H,30,31);4H,2-3,5-6H2,1H3
InChIKeyNPCAHWRUHIVOSG-UHFFFAOYSA-N
XLogP16.25
TPSA220.42 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds48
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.04
LogP ≤ 516.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid with MolForge

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Related Compounds

6-dodecylsulfanylcarbothioylsulfanyl-7-(2-hydroxyethoxy)-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid
CID 155655916
6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
CID 145314594
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
4-butoxy-4-oxobut-2-enoic acid;1-ethenylpyrrolidin-2-one
CID 70589563
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid?
The IUPAC name of 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid (CID 159844259) is 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid.
What is the SMILES notation for 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid?
The canonical SMILES for 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid is C=CC(=O)OCCCC.CCCCCCCCCCCCSC(=S)SC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O.CCCCCCCCCCCCSC(=S)SC(CC(CC(C)(C)C(=O)O)C(=O)OCCN1CCCC1=O)C(=O)OCCCC.
What is the InChIKey of 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid?
The InChIKey is NPCAHWRUHIVOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO7S3.C26H45NO5S3.C7H12O2/c1-5-7-9-10-11-12-13-14-15-16-23-43-32(42)44-27(30(37)40-21-8-6-2)24-26(25-33(3,4)31(38)39)29(36)41-22-20-34-19-17-18-28(34)35;1-4-5-6-7-8-9-10-11-12-13-19-34-25(33)35-21(20-26(2,3)24(30)31)23(29)32-18-17-27-16-14-15-22(27)28;1-3-5-6-9-7(8)4-2/h26-27H,5-25H2,1-4H3,(H,38,39);21H,4-20H2,1-3H3,(H,30,31);4H,2-3,5-6H2,1H3.
What are the key properties of 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid?
7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid has a molecular weight of 1352.04 g/mol, XLogP of 16.25, 48 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-6-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-7-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyl]heptanoic acid;butyl prop-2-enoate;4-dodecylsulfanylcarbothioylsulfanyl-2,2-dimethyl-5-oxo-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]pentanoic acid is sourced from PubChem (CID 159844259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).