2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide

C15H23N5O5 — CID 123682215

IUPAC2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide
SMILESCC(NC(=O)C(NC(=O)C(CN)N1C(=O)C=CC1=O)C(C)C)C(N)=O
InChIInChI=1S/C15H23N5O5/c1-7(2)12(15(25)18-8(3)13(17)23)19-14(24)9(6-16)20-10(21)4-5-11(20)22/h4-5,7-9,12H,6,16H2,1-3H3,(H2,17,23)(H,18,25)(H,19,24)
InChIKeyGQNGLHNVALUKCQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP-2.63
Rot. Bonds8

About 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide

2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide (PubChem CID 123682215) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide
PubChem CID123682215
Molecular FormulaC15H23N5O5
Molecular Weight353.38 g/mol
Exact Mass353.17
IUPAC Name2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide
SMILESCC(NC(=O)C(NC(=O)C(CN)N1C(=O)C=CC1=O)C(C)C)C(N)=O
InChIInChI=1S/C15H23N5O5/c1-7(2)12(15(25)18-8(3)13(17)23)19-14(24)9(6-16)20-10(21)4-5-11(20)22/h4-5,7-9,12H,6,16H2,1-3H3,(H2,17,23)(H,18,25)(H,19,24)
InChIKeyGQNGLHNVALUKCQ-UHFFFAOYSA-N
XLogP-2.63
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylbutanoate
CID 86583459
CID 91820452
CID 91820452
(2S)-N,3-dimethyl-2-(prop-2-enoylamino)butanamide
CID 90734779
1-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]cyclopropane-1-carboxamide
CID 21299437
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 21299504
(2S)-N-(2-amino-2-oxoethyl)-3-methyl-2-(prop-2-enoylamino)butanamide
CID 21308394
3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide
CID 57643378
2-(dimethylamino)-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]-4-methylpentanamide
CID 58571963
(2S)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 58680633
1-[3-[[2-[[[3-(2,5-Dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-(methylamino)-3-oxobutyl]amino]-2-oxopropyl]-1-methylpyrrol-1-ium-2,5-dione
CID 58734902
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylpent-4-ynamide
CID 59248174
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide
CID 59281658

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide?
The IUPAC name of 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide (CID 123682215) is 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide.
What is the SMILES notation for 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide?
The canonical SMILES for 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide is CC(NC(=O)C(NC(=O)C(CN)N1C(=O)C=CC1=O)C(C)C)C(N)=O.
What is the InChIKey of 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide?
The InChIKey is GQNGLHNVALUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-7(2)12(15(25)18-8(3)13(17)23)19-14(24)9(6-16)20-10(21)4-5-11(20)22/h4-5,7-9,12H,6,16H2,1-3H3,(H2,17,23)(H,18,25)(H,19,24).
What are the key properties of 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide?
2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide has a molecular weight of 353.38 g/mol, XLogP of -2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-N-(1-amino-1-oxopropan-2-yl)-3-methylbutanamide is sourced from PubChem (CID 123682215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).