(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide

C22H42N4O4 — CID 121479438

IUPAC(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESCCCC(=O)N(C)[C@H](CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C22H42N4O4/c1-10-12-18(27)25(8)16(11-2)22(30)26(9)17(13-14(3)4)20(28)24-19(15(5)6)21(29)23-7/h14-17,19H,10-13H2,1-9H3,(H,23,29)(H,24,28)/t16-,17+,19+/m1/s1
InChIKeyYBJKLDNDEQUKDY-AOIWGVFYSA-N
MW426.60 g/mol
LogP1.78
Rot. Bonds12

About (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (PubChem CID 121479438) has the molecular formula C22H42N4O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
PubChem CID121479438
Molecular FormulaC22H42N4O4
Molecular Weight426.60 g/mol
Exact Mass426.32
IUPAC Name(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESCCCC(=O)N(C)[C@H](CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C22H42N4O4/c1-10-12-18(27)25(8)16(11-2)22(30)26(9)17(13-14(3)4)20(28)24-19(15(5)6)21(29)23-7/h14-17,19H,10-13H2,1-9H3,(H,23,29)(H,24,28)/t16-,17+,19+/m1/s1
InChIKeyYBJKLDNDEQUKDY-AOIWGVFYSA-N
XLogP1.78
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 88911665
(2S,3R,4R)-3,6-dihydroxy-4-methyl-N-[(2S)-1-[methyl-[(2R)-1-[methyl-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]hexanamide
CID 122597842
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-(propanoylamino)acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 121479233
4-methyl-N-[1-(methylamino)-1-oxopentan-2-yl]-2-[methyl-[3-methyl-2-[methyl-[4-methyl-2-[methyl(2-methylpropanoyl)amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 146233526
2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 159892395
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-hydroxyacetyl]-methylamino]-4-methylpentanamide
CID 90429913
(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
CID 90193895
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[2-(diethylamino)ethylsulfanyl]acetyl]-methylamino]-3-methylbutanoyl]carbamoyl-methylamino]-4-methylpentanoyl]amino]propanoyl]carbamoyl-methylamino]-N,4-dimethylpentanamide
CID 88578556
(2S,3S)-N-[(2S)-1-[[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-[methyl(methylsulfanyl)amino]pentanamide
CID 154954338
(2R,5R)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]-N-methyl-3-methylidene-N-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxohexanamide
CID 166849224
N-[1-[[1-[[1-[[1-[[1-[[1-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[2-formamidobutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanamide
CID 142968146
(2R)-4-methyl-2-(methylamino)-N-[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-[[(2R)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 174566953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (CID 121479438) is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is CCCC(=O)N(C)[C@H](CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The InChIKey is YBJKLDNDEQUKDY-AOIWGVFYSA-N. The full InChI is InChI=1S/C22H42N4O4/c1-10-12-18(27)25(8)16(11-2)22(30)26(9)17(13-14(3)4)20(28)24-19(15(5)6)21(29)23-7/h14-17,19H,10-13H2,1-9H3,(H,23,29)(H,24,28)/t16-,17+,19+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide has a molecular weight of 426.60 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 121479438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).