(2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide

C20H40N4O4 — CID 170014382

IUPAC(2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide
SMILESCCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)[C@@H](N)CCC(=O)NC
InChIInChI=1S/C20H40N4O4/c1-7-10-23-17(26)11-19(2,3)13-28-14-20(4,5)12-24-18(27)15(21)8-9-16(25)22-6/h15H,7-14,21H2,1-6H3,(H,22,25)(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyUEYCSBYJVGVNQV-HNNXBMFYSA-N
MW400.56 g/mol
LogP0.94
Rot. Bonds14

About (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide

(2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide (PubChem CID 170014382) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide
PubChem CID170014382
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name(2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide
SMILESCCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)[C@@H](N)CCC(=O)NC
InChIInChI=1S/C20H40N4O4/c1-7-10-23-17(26)11-19(2,3)13-28-14-20(4,5)12-24-18(27)15(21)8-9-16(25)22-6/h15H,7-14,21H2,1-6H3,(H,22,25)(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyUEYCSBYJVGVNQV-HNNXBMFYSA-N
XLogP0.94
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide with MolForge

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Related Compounds

4-[2,2-dimethyl-3-(methylamino)propoxy]-N,3,3-trimethylbutanamide
CID 139306329
(2S)-2-amino-N,N'-bis[2-[2-(butanoylamino)ethoxy]ethyl]pentanediamide
CID 168852497
2-amino-N-propylpentanamide
CID 43649977
2,6-bis[[4-[2,2-dimethyl-3-(methylamino)propoxy]-3,3-dimethylbutanoyl]amino]-N-[5-[2-[(3,3-dimethyl-4-phosphanyloxybutanoyl)amino]butanoylamino]-6-[[2-(methylamino)-2-oxoethyl]amino]-6-oxohexyl]hexanamide;ethane;methanamine;N-methylpropan-1-amine
CID 177028161
2-amino-N-(2,2-dimethylbutyl)hexanamide
CID 103461638
(2S)-2-amino-N-[3-oxo-3-(propylamino)propyl]hexanamide
CID 113304795
N-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropyl]-4-methoxy-3,3-dimethylbutanamide
CID 170012588
N-[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-3-methylbutanamide
CID 129177621
4-[3-(butanoylamino)-2,2-dimethylpropoxy]-N-[3-[2-(methoxymethyl)-2-methylbutoxy]-2,2-dimethylpropyl]-3,3-dimethylbutanamide
CID 170966709
methyl (2S)-5-[[3-[4-[[3-[3-(hexadecanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170014652
2-amino-N-(2,2-dimethylbutyl)butanamide
CID 103461499
N-[3-(2-ethyl-2,4-dimethylpentoxy)-2,2-dimethylpropyl]butanamide
CID 178123006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide?
The IUPAC name of (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide (CID 170014382) is (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide?
The canonical SMILES for (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide is CCCNC(=O)CC(C)(C)COCC(C)(C)CNC(=O)[C@@H](N)CCC(=O)NC.
What is the InChIKey of (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide?
The InChIKey is UEYCSBYJVGVNQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-7-10-23-17(26)11-19(2,3)13-28-14-20(4,5)12-24-18(27)15(21)8-9-16(25)22-6/h15H,7-14,21H2,1-6H3,(H,22,25)(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide?
(2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide has a molecular weight of 400.56 g/mol, XLogP of 0.94, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[2,2-dimethyl-4-oxo-4-(propylamino)butoxy]-2,2-dimethylpropyl]-N'-methylpentanediamide is sourced from PubChem (CID 170014382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).