cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide

C38H64N6O7S — CID 142439621

IUPACcyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide
SMILESCCCCCCN1C(=O)CC(SCCCCCC(C)C=O)C1=O.CNc1ccccc1.NC(=O)C1CCC(=O)N1.NC(=O)C1CCCCC1.NC=O
InChIInChI=1S/C18H31NO3S.C7H13NO.C7H9N.C5H8N2O2.CH3NO/c1-3-4-5-8-11-19-17(21)13-16(18(19)22)23-12-9-6-7-10-15(2)14-20;8-7(9)6-4-2-1-3-5-6;1-8-7-5-3-2-4-6-7;6-5(9)3-1-2-4(8)7-3;2-1-3/h14-16H,3-13H2,1-2H3;6H,1-5H2,(H2,8,9);2-6,8H,1H3;3H,1-2H2,(H2,6,9)(H,7,8);1H,(H2,2,3)
InChIKeyGVMJINJSEKTGIM-UHFFFAOYSA-N
MW749.03 g/mol
LogP4.45
Rot. Bonds16

About cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide

cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide (PubChem CID 142439621) has the molecular formula C38H64N6O7S and a molecular weight of 749.03 g/mol. Its IUPAC name is cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Namecyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide
PubChem CID142439621
Molecular FormulaC38H64N6O7S
Molecular Weight749.03 g/mol
Exact Mass748.46
IUPAC Namecyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide
SMILESCCCCCCN1C(=O)CC(SCCCCCC(C)C=O)C1=O.CNc1ccccc1.NC(=O)C1CCC(=O)N1.NC(=O)C1CCCCC1.NC=O
InChIInChI=1S/C18H31NO3S.C7H13NO.C7H9N.C5H8N2O2.CH3NO/c1-3-4-5-8-11-19-17(21)13-16(18(19)22)23-12-9-6-7-10-15(2)14-20;8-7(9)6-4-2-1-3-5-6;1-8-7-5-3-2-4-6-7;6-5(9)3-1-2-4(8)7-3;2-1-3/h14-16H,3-13H2,1-2H3;6H,1-5H2,(H2,8,9);2-6,8H,1H3;3H,1-2H2,(H2,6,9)(H,7,8);1H,(H2,2,3)
InChIKeyGVMJINJSEKTGIM-UHFFFAOYSA-N
XLogP4.45
TPSA224.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.03
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-1-anilino-7-[1-[6-[[4-[hydroxy-(propan-2-ylamino)methyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;ethane
CID 142439580
bis(N-[(2S)-1-anilino-7-[1-[6-[[4-(methylcarbamoyl)cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide);N-[(2S)-1-anilino-7-[1-[6-[[4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]cyclohexyl]methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide;N'-[(2S)-1-[[(2S)-1-[4-[[(6S)-7-anilino-7-oxo-6-[(5-oxopyrrolidine-2-carbonyl)amino]heptyl]sulfanylmethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylheptanediamide
CID 160926179
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
(4-methylphenyl)methyl N-[6-[2,5-dioxo-3-(2-pent-4-enylundecylsulfanyl)pyrrolidin-1-yl]hexyl]carbamate
CID 163431495
dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
CID 132504655
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide?
The IUPAC name of cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide (CID 142439621) is cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide is CCCCCCN1C(=O)CC(SCCCCCC(C)C=O)C1=O.CNc1ccccc1.NC(=O)C1CCC(=O)N1.NC(=O)C1CCCCC1.NC=O.
What is the InChIKey of cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide?
The InChIKey is GVMJINJSEKTGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S.C7H13NO.C7H9N.C5H8N2O2.CH3NO/c1-3-4-5-8-11-19-17(21)13-16(18(19)22)23-12-9-6-7-10-15(2)14-20;8-7(9)6-4-2-1-3-5-6;1-8-7-5-3-2-4-6-7;6-5(9)3-1-2-4(8)7-3;2-1-3/h14-16H,3-13H2,1-2H3;6H,1-5H2,(H2,8,9);2-6,8H,1H3;3H,1-2H2,(H2,6,9)(H,7,8);1H,(H2,2,3).
What are the key properties of cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide?
cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide has a molecular weight of 749.03 g/mol, XLogP of 4.45, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxamide;formamide;7-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylheptanal;N-methylaniline;5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 142439621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).