N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide

C19H29N3O5 — CID 90869513

IUPACN-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
SMILESCC(C)(C)CC(NC(=O)C1CCCCC1)C(=O)C(=O)Nn1c(O)ccc1O
InChIInChI=1S/C19H29N3O5/c1-19(2,3)11-13(20-17(26)12-7-5-4-6-8-12)16(25)18(27)21-22-14(23)9-10-15(22)24/h9-10,12-13,23-24H,4-8,11H2,1-3H3,(H,20,26)(H,21,27)
InChIKeyGJWGSTVCWDQHPC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.04
Rot. Bonds6

About N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide

N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide (PubChem CID 90869513) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
PubChem CID90869513
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC NameN-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide
SMILESCC(C)(C)CC(NC(=O)C1CCCCC1)C(=O)C(=O)Nn1c(O)ccc1O
InChIInChI=1S/C19H29N3O5/c1-19(2,3)11-13(20-17(26)12-7-5-4-6-8-12)16(25)18(27)21-22-14(23)9-10-15(22)24/h9-10,12-13,23-24H,4-8,11H2,1-3H3,(H,20,26)(H,21,27)
InChIKeyGJWGSTVCWDQHPC-UHFFFAOYSA-N
XLogP2.04
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5,5-dimethyl-1,2-dioxo-1-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]hexan-3-yl]cyclohexanecarboxamide
CID 87150262
N-[5,5-dimethyl-1,2-dioxo-1-[(2Z)-2-(3,4,4-trimethyl-1,3-thiazolidin-2-ylidene)hydrazinyl]hexan-3-yl]cyclohexanecarboxamide;hydrochloride
CID 87150159
N-[1-cyclohexyl-3-[(2,5-dihydroxypyrrol-1-yl)amino]-2,3-dioxopropyl]-4,4-dimethylpent-2-enamide
CID 91271644
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide
CID 162396392
molecular hydrogen;N-propan-2-ylcyclohexanecarboxamide
CID 165395427
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[(cyclohexanecarbonylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473827
N-[(3R)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]cyclohexanecarboxamide
CID 10110590
(3R)-3-N-[(1S)-3,3-dimethyl-1-phenylbutyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 51956555
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide (CID 90869513) is N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide is CC(C)(C)CC(NC(=O)C1CCCCC1)C(=O)C(=O)Nn1c(O)ccc1O.
What is the InChIKey of N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
The InChIKey is GJWGSTVCWDQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-19(2,3)11-13(20-17(26)12-7-5-4-6-8-12)16(25)18(27)21-22-14(23)9-10-15(22)24/h9-10,12-13,23-24H,4-8,11H2,1-3H3,(H,20,26)(H,21,27).
What are the key properties of N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide?
N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,5-dihydroxypyrrol-1-yl)amino]-5,5-dimethyl-1,2-dioxohexan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 90869513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).