2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

C18H27N3O5 — CID 175574435

IUPAC2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)O
InChIInChI=1S/C18H27N3O5/c19-14(18(25)26)3-1-2-10-20-17(24)13-6-4-12(5-7-13)11-21-15(22)8-9-16(21)23/h8-9,12-14H,1-7,10-11,19H2,(H,20,24)(H,25,26)
InChIKeyYQMNZHKNIOTRRM-UHFFFAOYSA-N
MW365.43 g/mol
LogP0.42
Rot. Bonds9

About 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 175574435) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID175574435
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)O
InChIInChI=1S/C18H27N3O5/c19-14(18(25)26)3-1-2-10-20-17(24)13-6-4-12(5-7-13)11-21-15(22)8-9-16(21)23/h8-9,12-14H,1-7,10-11,19H2,(H,20,24)(H,25,26)
InChIKeyYQMNZHKNIOTRRM-UHFFFAOYSA-N
XLogP0.42
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid with MolForge

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Related Compounds

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
2-[3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]propyl]-N,N'-bis(3-hydroxypropyl)propanediamide
CID 157128199
2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 176610974
2-amino-6-(piperidine-4-carbonylamino)hexanoic acid;ethane
CID 177180760
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide
CID 145077061
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
CID 177203804
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[6-[(4-methylpiperidin-1-yl)methoxy]hexyl]cyclohexane-1-carboxamide;ethane;molecular hydrogen
CID 145077060
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[5-[hydroxy(4-oxobutanoyl)amino]pentyl]cyclohexane-1-carboxamide
CID 88942001
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
CID 158801537
CID 158801537

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 175574435) is 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is NC(CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is YQMNZHKNIOTRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c19-14(18(25)26)3-1-2-10-20-17(24)13-6-4-12(5-7-13)11-21-15(22)8-9-16(21)23/h8-9,12-14H,1-7,10-11,19H2,(H,20,24)(H,25,26).
What are the key properties of 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?
2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 365.43 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 175574435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).