2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid

C17H21N5O5 — CID 118655290

IUPAC2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid
SMILES[N-]=[N+]=NCCCCC(=O)NC(CC(=O)NCc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C17H21N5O5/c18-22-20-8-2-1-3-15(24)21-14(17(26)27)9-16(25)19-10-12-4-6-13(11-23)7-5-12/h4-7,11,14H,1-3,8-10H2,(H,19,25)(H,21,24)(H,26,27)
InChIKeyHCSURZCPAGVMOF-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.56
Rot. Bonds12

About 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid

2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 118655290) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid
PubChem CID118655290
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid
SMILES[N-]=[N+]=NCCCCC(=O)NC(CC(=O)NCc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C17H21N5O5/c18-22-20-8-2-1-3-15(24)21-14(17(26)27)9-16(25)19-10-12-4-6-13(11-23)7-5-12/h4-7,11,14H,1-3,8-10H2,(H,19,25)(H,21,24)(H,26,27)
InChIKeyHCSURZCPAGVMOF-UHFFFAOYSA-N
XLogP1.56
TPSA161.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

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Related Compounds

12-azido-N-benzyldodecanamide
CID 19611794
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
3-[3-[(6-azidohexanoylamino)methyl]phenyl]benzoic acid
CID 134883702
18-[[(1S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
CID 121333126
2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
CID 101093773
6-azido-N-propan-2-ylhexanamide
CID 151413918
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813
(2S)-2-[3-[(2-azidoacetyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 71480771
(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid
CID 166980308
6-azido-N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]hexanamide
CID 166172986
4-(azidomethyl)benzaldehyde
CID 57444853

Frequently Asked Questions

What is the IUPAC name of 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid (CID 118655290) is 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid is [N-]=[N+]=NCCCCC(=O)NC(CC(=O)NCc1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is HCSURZCPAGVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c18-22-20-8-2-1-3-15(24)21-14(17(26)27)9-16(25)19-10-12-4-6-13(11-23)7-5-12/h4-7,11,14H,1-3,8-10H2,(H,19,25)(H,21,24)(H,26,27).
What are the key properties of 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid?
2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 375.39 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azidopentanoylamino)-4-[(4-formylphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 118655290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).