12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid

C39H56N4O9S2 — CID 153283184

IUPAC12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid
SMILESCC(O)CNC(=O)C(C)(CC(C)(C)C(CC(C)(C)C(CC(C)(C#N)CCC(=O)O)C(=O)ON1C(=O)CCC1=O)C(=O)NC(C)C)SC(=S)c1ccccc1
InChIInChI=1S/C39H56N4O9S2/c1-24(2)42-32(49)27(37(6,7)22-39(9,35(51)41-21-25(3)44)54-34(53)26-13-11-10-12-14-26)19-36(4,5)28(20-38(8,23-40)18-17-31(47)48)33(50)52-43-29(45)15-16-30(43)46/h10-14,24-25,27-28,44H,15-22H2,1-9H3,(H,41,51)(H,42,49)(H,47,48)
InChIKeyNBXOOJXSNJACBX-UHFFFAOYSA-N
MW789.03 g/mol
LogP5.33
Rot. Bonds20

About 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid

12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid (PubChem CID 153283184) has the molecular formula C39H56N4O9S2 and a molecular weight of 789.03 g/mol. Its IUPAC name is 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid.

Molecular Properties

Compound Name12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid
PubChem CID153283184
Molecular FormulaC39H56N4O9S2
Molecular Weight789.03 g/mol
Exact Mass788.35
IUPAC Name12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid
SMILESCC(O)CNC(=O)C(C)(CC(C)(C)C(CC(C)(C)C(CC(C)(C#N)CCC(=O)O)C(=O)ON1C(=O)CCC1=O)C(=O)NC(C)C)SC(=S)c1ccccc1
InChIInChI=1S/C39H56N4O9S2/c1-24(2)42-32(49)27(37(6,7)22-39(9,35(51)41-21-25(3)44)54-34(53)26-13-11-10-12-14-26)19-36(4,5)28(20-38(8,23-40)18-17-31(47)48)33(50)52-43-29(45)15-16-30(43)46/h10-14,24-25,27-28,44H,15-22H2,1-9H3,(H,41,51)(H,42,49)(H,47,48)
InChIKeyNBXOOJXSNJACBX-UHFFFAOYSA-N
XLogP5.33
TPSA203.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid with MolForge

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Related Compounds

7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
CID 88552255
4-cyano-6-[1-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-7-(2-hydroxypropylamino)-4,6-dimethyl-7-oxoheptanoic acid
CID 153283187
6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
CID 146507503
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-(benzenecarbonothioylsulfanyl)-2-(dimethylcarbamoyl)-3-methylbutyl]-1,2-dimethylcyclobutyl]-4,4,5,5-tetramethylhexanoate
CID 118026400
(4-benzoylphenyl) 2,4,4,7,7-pentamethyl-5-(propan-2-ylcarbamoyl)octanoate
CID 163697010
(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175528255
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]oxan-3-yl]acetamide;N-(2-hydroxypropyl)-2-methylprop-2-enamide;2-(pyridin-2-yldisulfanyl)ethyl 6-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylcarbamoyl]-8-(benzenecarbonothioylsulfanyl)-4-cyano-9-(2-hydroxypropylamino)-4,6,8-trimethyl-9-oxononanoate;2-(pyridin-2-yldisulfanyl)ethyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161002249
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
4-cyano-4,9-dimethyl-10-octadecoxy-10-oxo-6-phenyldecanoic acid
CID 118406269

Frequently Asked Questions

What is the IUPAC name of 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid?
The IUPAC name of 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid (CID 153283184) is 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid.
What is the SMILES notation for 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid?
The canonical SMILES for 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid is CC(O)CNC(=O)C(C)(CC(C)(C)C(CC(C)(C)C(CC(C)(C#N)CCC(=O)O)C(=O)ON1C(=O)CCC1=O)C(=O)NC(C)C)SC(=S)c1ccccc1.
What is the InChIKey of 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid?
The InChIKey is NBXOOJXSNJACBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O9S2/c1-24(2)42-32(49)27(37(6,7)22-39(9,35(51)41-21-25(3)44)54-34(53)26-13-11-10-12-14-26)19-36(4,5)28(20-38(8,23-40)18-17-31(47)48)33(50)52-43-29(45)15-16-30(43)46/h10-14,24-25,27-28,44H,15-22H2,1-9H3,(H,41,51)(H,42,49)(H,47,48).
What are the key properties of 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid?
12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid has a molecular weight of 789.03 g/mol, XLogP of 5.33, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenecarbonothioylsulfanyl)-4-cyano-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-13-(2-hydroxypropylamino)-4,7,7,10,10,12-hexamethyl-13-oxo-9-(propan-2-ylcarbamoyl)tridecanoic acid is sourced from PubChem (CID 153283184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).