(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C16H26N4O4 — CID 130377219

IUPAC(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)N1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H26N4O4/c1-9(2)13(15(23)17-5)18-16(24)14(10(3)4)19(6)20-11(21)7-8-12(20)22/h7-10,13-14H,1-6H3,(H,17,23)(H,18,24)/t13-,14-/m0/s1
InChIKeyAZHFODCZUFTUNZ-KBPBESRZSA-N
MW338.41 g/mol
LogP-0.33
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 130377219) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
PubChem CID130377219
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)N1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H26N4O4/c1-9(2)13(15(23)17-5)18-16(24)14(10(3)4)19(6)20-11(21)7-8-12(20)22/h7-10,13-14H,1-6H3,(H,17,23)(H,18,24)/t13-,14-/m0/s1
InChIKeyAZHFODCZUFTUNZ-KBPBESRZSA-N
XLogP-0.33
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide with MolForge

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Related Compounds

(2S)-N-tert-butyl-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide
CID 60140357
N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethyl]-3-methyl-N-(3-methylbutyl)butanamide
CID 68346253
2-(dimethylamino)-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-4-methylpentanamide
CID 70643573
(2S)-2-(2,5-dioxopyrrol-1-yl)-N-ethyl-3-methylbutanamide
CID 70827986
(2S)-N-(2-aminoacetyl)-3-methyl-2-(prop-2-enoylamino)butanamide
CID 88288283
(E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]amino]-N-(3-methylbutyl)-4-oxobut-2-enamide
CID 89822846
N-[1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 117724711
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]butan-2-yl]hexanamide
CID 117894844
(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide
CID 122414757
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-[3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 122491036
2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide
CID 123682215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 130377219) is (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)N1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The InChIKey is AZHFODCZUFTUNZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-9(2)13(15(23)17-5)18-16(24)14(10(3)4)19(6)20-11(21)7-8-12(20)22/h7-10,13-14H,1-6H3,(H,17,23)(H,18,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 338.41 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 130377219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).