(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

C13H17N5O5 — CID 156694813

IUPAC(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H17N5O5/c14-17-15-7-2-1-3-9(13(22)23)16-10(19)6-8-18-11(20)4-5-12(18)21/h4-5,9H,1-3,6-8H2,(H,16,19)(H,22,23)/t9-/m0/s1
InChIKeyUQVSZBJUNPWWRV-VIFPVBQESA-N
MW323.31 g/mol
LogP0.35
Rot. Bonds10

About (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (PubChem CID 156694813) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
PubChem CID156694813
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H17N5O5/c14-17-15-7-2-1-3-9(13(22)23)16-10(19)6-8-18-11(20)4-5-12(18)21/h4-5,9H,1-3,6-8H2,(H,16,19)(H,22,23)/t9-/m0/s1
InChIKeyUQVSZBJUNPWWRV-VIFPVBQESA-N
XLogP0.35
TPSA152.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic 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

(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[[2-(methylamino)acetyl]amino]hexanoic acid;hydrochloride
CID 72713182
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
(2S)-5-amino-2-[[(1S)-4-[[(1S)-4-azido-1-carboxybutyl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
CID 154608077
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid
CID 165070516
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
(2S)-6-azido-2-[(4-formylbenzoyl)amino]hexanoic acid
CID 90302912

Frequently Asked Questions

What is the IUPAC name of (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid (CID 156694813) is (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is [N-]=[N+]=NCCCC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is UQVSZBJUNPWWRV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N5O5/c14-17-15-7-2-1-3-9(13(22)23)16-10(19)6-8-18-11(20)4-5-12(18)21/h4-5,9H,1-3,6-8H2,(H,16,19)(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid?
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 323.31 g/mol, XLogP of 0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 156694813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).