N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide

C27H42N4O7S — CID 142439607

IUPACN-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide
SMILESCOCCSC1CC(=O)N(CCCCCC(=O)NCC2CCC(C(=O)NCCN3C(=O)C=CC3O)CC2)C1=O
InChIInChI=1S/C27H42N4O7S/c1-38-15-16-39-21-17-25(35)31(27(21)37)13-4-2-3-5-22(32)29-18-19-6-8-20(9-7-19)26(36)28-12-14-30-23(33)10-11-24(30)34/h10-11,19-21,23,33H,2-9,12-18H2,1H3,(H,28,36)(H,29,32)
InChIKeyLEPADHNXHRWHDF-UHFFFAOYSA-N
MW566.72 g/mol
LogP0.81
Rot. Bonds16

About N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide

N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 142439607) has the molecular formula C27H42N4O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide
PubChem CID142439607
Molecular FormulaC27H42N4O7S
Molecular Weight566.72 g/mol
Exact Mass566.28
IUPAC NameN-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide
SMILESCOCCSC1CC(=O)N(CCCCCC(=O)NCC2CCC(C(=O)NCCN3C(=O)C=CC3O)CC2)C1=O
InChIInChI=1S/C27H42N4O7S/c1-38-15-16-39-21-17-25(35)31(27(21)37)13-4-2-3-5-22(32)29-18-19-6-8-20(9-7-19)26(36)28-12-14-30-23(33)10-11-24(30)34/h10-11,19-21,23,33H,2-9,12-18H2,1H3,(H,28,36)(H,29,32)
InChIKeyLEPADHNXHRWHDF-UHFFFAOYSA-N
XLogP0.81
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
6-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethylamino]-6-oxohexanoic acid
CID 139417671
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[[3-(propyldisulfanyl)propanoylamino]methyl]cyclopentane-1-carboxamide
CID 123433347
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289
tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 118287880
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
CID 170585179
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide (CID 142439607) is N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide is COCCSC1CC(=O)N(CCCCCC(=O)NCC2CCC(C(=O)NCCN3C(=O)C=CC3O)CC2)C1=O.
What is the InChIKey of N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is LEPADHNXHRWHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O7S/c1-38-15-16-39-21-17-25(35)31(27(21)37)13-4-2-3-5-22(32)29-18-19-6-8-20(9-7-19)26(36)28-12-14-30-23(33)10-11-24(30)34/h10-11,19-21,23,33H,2-9,12-18H2,1H3,(H,28,36)(H,29,32).
What are the key properties of N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide?
N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 566.72 g/mol, XLogP of 0.81, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-[[6-[3-(2-methoxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142439607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).