(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide

C20H37N3O4 — CID 135581525

IUPAC(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
SMILESCCCCC[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C20H37N3O4/c1-4-5-6-8-15(12-18(21)25)19(26)22-17(11-14(2)3)20(27)23-10-7-9-16(23)13-24/h14-17,24H,4-13H2,1-3H3,(H2,21,25)(H,22,26)/t15-,16-,17-/m0/s1
InChIKeyDWICPGLRCPUIIC-ULQDDVLXSA-N
MW383.53 g/mol
LogP1.57
Rot. Bonds12

About (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide

(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide (PubChem CID 135581525) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
PubChem CID135581525
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
SMILESCCCCC[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C20H37N3O4/c1-4-5-6-8-15(12-18(21)25)19(26)22-17(11-14(2)3)20(27)23-10-7-9-16(23)13-24/h14-17,24H,4-13H2,1-3H3,(H2,21,25)(H,22,26)/t15-,16-,17-/m0/s1
InChIKeyDWICPGLRCPUIIC-ULQDDVLXSA-N
XLogP1.57
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide
CID 10111557
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
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-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-N'-nitroso-2-pentylbutanediamide
CID 139514955
N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)heptanamide
CID 20779383
(2R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N'-[(4-nitrophenyl)methyl]-2-pentylbutanediamide
CID 10302846
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 79029056
2-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 107217806
2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 61409806
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
CID 11300577
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22658275

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide (CID 135581525) is (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide is CCCCC[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide?
The InChIKey is DWICPGLRCPUIIC-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-4-5-6-8-15(12-18(21)25)19(26)22-17(11-14(2)3)20(27)23-10-7-9-16(23)13-24/h14-17,24H,4-13H2,1-3H3,(H2,21,25)(H,22,26)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide?
(2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide has a molecular weight of 383.53 g/mol, XLogP of 1.57, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-pentylbutanediamide is sourced from PubChem (CID 135581525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).