4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid

C14H17N5O8 — CID 130469407

IUPAC4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CNC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C14H17N5O8/c15-8(20)3-7(14(26)27)18-10(22)5-16-9(21)4-17-11(23)6-19-12(24)1-2-13(19)25/h1-2,7H,3-6H2,(H2,15,20)(H,16,21)(H,17,23)(H,18,22)(H,26,27)
InChIKeyLKNMSWRIYXBBBS-UHFFFAOYSA-N
MW383.32 g/mol
LogP-4.41
Rot. Bonds10

About 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 130469407) has the molecular formula C14H17N5O8 and a molecular weight of 383.32 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID130469407
Molecular FormulaC14H17N5O8
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC Name4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CNC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C14H17N5O8/c15-8(20)3-7(14(26)27)18-10(22)5-16-9(21)4-17-11(23)6-19-12(24)1-2-13(19)25/h1-2,7H,3-6H2,(H2,15,20)(H,16,21)(H,17,23)(H,18,22)(H,26,27)
InChIKeyLKNMSWRIYXBBBS-UHFFFAOYSA-N
XLogP-4.41
TPSA205.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 5-4.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
(2S)-4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87286441
(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 158301814
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
2-[(2-acetamidoacetyl)amino]-4-amino-4-oxobutanoic acid
CID 24700920
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetamide
CID 154936809
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
(2S)-4-amino-2-[[2-(dodecanoylamino)acetyl]amino]-4-oxobutanoic acid
CID 175700078

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 130469407) is 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CNC(=O)CNC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is LKNMSWRIYXBBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O8/c15-8(20)3-7(14(26)27)18-10(22)5-16-9(21)4-17-11(23)6-19-12(24)1-2-13(19)25/h1-2,7H,3-6H2,(H2,15,20)(H,16,21)(H,17,23)(H,18,22)(H,26,27).
What are the key properties of 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 383.32 g/mol, XLogP of -4.41, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130469407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).