N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide

C19H34N4O5 — CID 139514955

IUPACN-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide
SMILESCCCCCC(CC(=O)NN=O)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
InChIInChI=1S/C19H34N4O5/c1-4-5-6-8-14(11-16(25)21-22-28)18(26)20-17(13(2)3)19(27)23-10-7-9-15(23)12-24/h13-15,17,24H,4-12H2,1-3H3,(H,20,26)(H,21,25,28)
InChIKeyNNYRXVZHKHFPJO-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.49
Rot. Bonds12

About N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide

N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide (PubChem CID 139514955) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide.

Molecular Properties

Compound NameN-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide
PubChem CID139514955
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC NameN-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide
SMILESCCCCCC(CC(=O)NN=O)C(=O)NC(C(=O)N1CCCC1CO)C(C)C
InChIInChI=1S/C19H34N4O5/c1-4-5-6-8-14(11-16(25)21-22-28)18(26)20-17(13(2)3)19(27)23-10-7-9-15(23)12-24/h13-15,17,24H,4-12H2,1-3H3,(H,20,26)(H,21,25,28)
InChIKeyNNYRXVZHKHFPJO-UHFFFAOYSA-N
XLogP1.49
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169934
N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 59891434
N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide;(2R)-N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169935
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
CID 10111557
(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
CID 135581525
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide
CID 20779383
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 79029056
(2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide
CID 10302846
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 107217806
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
CID 11300577
(2S)-1-[(2S)-2-[2-(2-amino-1-hydroxy-2-oxoethyl)heptanoylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 67742382

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide?
The IUPAC name of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide (CID 139514955) is N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide.
What is the SMILES notation for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide?
The canonical SMILES for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide is CCCCCC(CC(=O)NN=O)C(=O)NC(C(=O)N1CCCC1CO)C(C)C.
What is the InChIKey of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide?
The InChIKey is NNYRXVZHKHFPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-4-5-6-8-14(11-16(25)21-22-28)18(26)20-17(13(2)3)19(27)23-10-7-9-15(23)12-24/h13-15,17,24H,4-12H2,1-3H3,(H,20,26)(H,21,25,28).
What are the key properties of N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide?
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide has a molecular weight of 398.50 g/mol, XLogP of 1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide is sourced from PubChem (CID 139514955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).