6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide

C21H33N3O5 — CID 155702299

IUPAC6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
SMILESCC(C)C(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C21H33N3O5/c1-13(2)19(21(29)22-15(5)20(28)14(3)4)23-16(25)9-7-6-8-12-24-17(26)10-11-18(24)27/h10-11,13-15,19H,6-9,12H2,1-5H3,(H,22,29)(H,23,25)/t15?,19-/m0/s1
InChIKeyHVHFUSALVSSLLZ-FUBQLUNQSA-N
MW407.51 g/mol
LogP1.34
Rot. Bonds12

About 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 155702299) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
PubChem CID155702299
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
SMILESCC(C)C(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C21H33N3O5/c1-13(2)19(21(29)22-15(5)20(28)14(3)4)23-16(25)9-7-6-8-12-24-17(26)10-11-18(24)27/h10-11,13-15,19H,6-9,12H2,1-5H3,(H,22,29)(H,23,25)/t15?,19-/m0/s1
InChIKeyHVHFUSALVSSLLZ-FUBQLUNQSA-N
XLogP1.34
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 156842069
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
CID 175170577
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-3-methyl-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 171416840
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
N-[(2S)-1-[[(4S)-1,1-dihydroxy-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 138576889
(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid
CID 121313368
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;formic acid
CID 169179798
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]butan-2-yl]hexanamide
CID 178170144

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide (CID 155702299) is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide is CC(C)C(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide?
The InChIKey is HVHFUSALVSSLLZ-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-13(2)19(21(29)22-15(5)20(28)14(3)4)23-16(25)9-7-6-8-12-24-17(26)10-11-18(24)27/h10-11,13-15,19H,6-9,12H2,1-5H3,(H,22,29)(H,23,25)/t15?,19-/m0/s1.
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide?
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 407.51 g/mol, XLogP of 1.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 155702299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).