4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide

C21H31N3O6 — CID 88942001

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide
SMILESO=CCCC(=O)N(O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C21H31N3O6/c25-14-4-5-20(28)24(30)13-3-1-2-12-22-21(29)17-8-6-16(7-9-17)15-23-18(26)10-11-19(23)27/h10-11,14,16-17,30H,1-9,12-13,15H2,(H,22,29)
InChIKeyFFLSMVOLMAVQEQ-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.20
Rot. Bonds12

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide (PubChem CID 88942001) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide
PubChem CID88942001
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide
SMILESO=CCCC(=O)N(O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C21H31N3O6/c25-14-4-5-20(28)24(30)13-3-1-2-12-22-21(29)17-8-6-16(7-9-17)15-23-18(26)10-11-19(23)27/h10-11,14,16-17,30H,1-9,12-13,15H2,(H,22,29)
InChIKeyFFLSMVOLMAVQEQ-UHFFFAOYSA-N
XLogP1.20
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 175574435
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
CID 177203804
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide
CID 145077061
2-[3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]propyl]-N,N'-bis(3-hydroxypropyl)propanediamide
CID 157128199
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 145077060
tert-butyl (3R)-3-[[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 118287880
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 157399231
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-6-oxohexyl]cyclohexane-1-carboxamide
CID 171807632
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[7-[4-(4-methylphenoxy)butylamino]-4,7-dioxoheptyl]cyclohexane-1-carboxamide
CID 58473684

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide (CID 88942001) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide is O=CCCC(=O)N(O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide?
The InChIKey is FFLSMVOLMAVQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c25-14-4-5-20(28)24(30)13-3-1-2-12-22-21(29)17-8-6-16(7-9-17)15-23-18(26)10-11-19(23)27/h10-11,14,16-17,30H,1-9,12-13,15H2,(H,22,29).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 1.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 88942001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).