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

C20H38N4O4 — CID 88911665

IUPAC(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESCCCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(=O)NC)C(C)C
InChIInChI=1S/C20H38N4O4/c1-9-10-16(25)23(7)12-17(26)24(8)15(11-13(2)3)19(27)22-18(14(4)5)20(28)21-6/h13-15,18H,9-12H2,1-8H3,(H,21,28)(H,22,27)/t15-,18?/m0/s1
InChIKeyLIPKCWHHIZZFIR-BUSXIPJBSA-N
MW398.55 g/mol
LogP1.00
Rot. Bonds11

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

(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (PubChem CID 88911665) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
PubChem CID88911665
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
SMILESCCCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(=O)NC)C(C)C
InChIInChI=1S/C20H38N4O4/c1-9-10-16(25)23(7)12-17(26)24(8)15(11-13(2)3)19(27)22-18(14(4)5)20(28)21-6/h13-15,18H,9-12H2,1-8H3,(H,21,28)(H,22,27)/t15-,18?/m0/s1
InChIKeyLIPKCWHHIZZFIR-BUSXIPJBSA-N
XLogP1.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 121479438
N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
CID 164710684
(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
(2S)-2-[3-[butanoyl(methyl)amino]prop-1-en-2-yl-methylamino]-4-methylpentanamide
CID 90397090
(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
(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)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide
CID 90163810
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
(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[[2-[(2S,3R)-3-methyloxepan-2-yl]acetyl]carbamoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 121479367
N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane
CID 170585957
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10124662
(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide (CID 88911665) is (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is CCCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NC(C(=O)NC)C(C)C.
What is the InChIKey of (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
The InChIKey is LIPKCWHHIZZFIR-BUSXIPJBSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-9-10-16(25)23(7)12-17(26)24(8)15(11-13(2)3)19(27)22-18(14(4)5)20(28)21-6/h13-15,18H,9-12H2,1-8H3,(H,21,28)(H,22,27)/t15-,18?/m0/s1.
What are the key properties of (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide?
(2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide has a molecular weight of 398.55 g/mol, XLogP of 1.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[butanoyl(methyl)amino]acetyl]-methylamino]-4-methyl-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 88911665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).