(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide

C23H46N4O3 — CID 171408305

IUPAC(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
SMILESCCCCN(CCCC)CCCC[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)NCC(C)=O
InChIInChI=1S/C23H46N4O3/c1-7-9-14-27(15-10-8-2)16-12-11-13-20(22(29)25-17-19(5)28)26-23(30)21(24-6)18(3)4/h18,20-21,24H,7-17H2,1-6H3,(H,25,29)(H,26,30)/t20-,21-/m0/s1
InChIKeyJVYNCWJCWZJLPD-SFTDATJTSA-N
MW426.65 g/mol
LogP2.49
Rot. Bonds18

About (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide

(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide (PubChem CID 171408305) has the molecular formula C23H46N4O3 and a molecular weight of 426.65 g/mol. Its IUPAC name is (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
PubChem CID171408305
Molecular FormulaC23H46N4O3
Molecular Weight426.65 g/mol
Exact Mass426.36
IUPAC Name(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
SMILESCCCCN(CCCC)CCCC[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)NCC(C)=O
InChIInChI=1S/C23H46N4O3/c1-7-9-14-27(15-10-8-2)16-12-11-13-20(22(29)25-17-19(5)28)26-23(30)21(24-6)18(3)4/h18,20-21,24H,7-17H2,1-6H3,(H,25,29)(H,26,30)/t20-,21-/m0/s1
InChIKeyJVYNCWJCWZJLPD-SFTDATJTSA-N
XLogP2.49
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174022615
CID 174022615
methyl N-[(2S)-1-[[(2S)-6-(dipropylamino)-1-oxo-1-[[2-oxo-2-[(2-oxo-3-phenylpropyl)amino]ethyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 176887544
(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
CID 171408391
N-[2-[(8-acetamido-2-methyl-3-oxooctan-4-yl)amino]-2-oxoethyl]-4-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanamide
CID 134583464
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
N-[2-(dimethylamino)-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;ethane
CID 162738491
(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
CID 170287078
N-[3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]heptanamide
CID 171520136
N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 176533097
ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide
CID 176536801
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
ethane;(4-methylcyclohexyl)methanamine;3-methyl-2-(methylamino)-N-(2-oxopropyl)butanamide
CID 144997499

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
The IUPAC name of (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide (CID 171408305) is (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide.
What is the SMILES notation for (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
The canonical SMILES for (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide is CCCCN(CCCC)CCCC[C@H](NC(=O)[C@@H](NC)C(C)C)C(=O)NCC(C)=O.
What is the InChIKey of (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
The InChIKey is JVYNCWJCWZJLPD-SFTDATJTSA-N. The full InChI is InChI=1S/C23H46N4O3/c1-7-9-14-27(15-10-8-2)16-12-11-13-20(22(29)25-17-19(5)28)26-23(30)21(24-6)18(3)4/h18,20-21,24H,7-17H2,1-6H3,(H,25,29)(H,26,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide?
(2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide has a molecular weight of 426.65 g/mol, XLogP of 2.49, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(dibutylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide is sourced from PubChem (CID 171408305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).