[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium

C19H24N5O4+ — CID 145243992

IUPAC[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C19H23N5O4/c1-2-28-19(27)17(8-7-14(25)11-22-21)24-18(26)15(20)10-13-9-12-5-3-4-6-16(12)23-13/h3-6,9,11,15,17,21,23H,2,7-8,10,20H2,1H3/p+1/t15-,17-/m0/s1
InChIKeyJVOXQICZTGGNEL-RDJZCZTQSA-O
MW386.43 g/mol
LogP0.74
Rot. Bonds10

About [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium

[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium (PubChem CID 145243992) has the molecular formula C19H24N5O4+ and a molecular weight of 386.43 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium.

Molecular Properties

Compound Name[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
PubChem CID145243992
Molecular FormulaC19H24N5O4+
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
SMILESCCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C19H23N5O4/c1-2-28-19(27)17(8-7-14(25)11-22-21)24-18(26)15(20)10-13-9-12-5-3-4-6-16(12)23-13/h3-6,9,11,15,17,21,23H,2,7-8,10,20H2,1H3/p+1/t15-,17-/m0/s1
InChIKeyJVOXQICZTGGNEL-RDJZCZTQSA-O
XLogP0.74
TPSA152.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243961
(E)-[(5S)-6-ethoxy-5-[[(2S)-2-methylsulfanylpropanoyl]amino]-2,6-dioxohexylidene]-iminoazanium
CID 170532599
ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate
CID 89434536
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 171038109
2-amino-N-[3-(1H-indol-2-yl)propyl]butanamide
CID 67236347
ethyl 2-amino-3-(5-hydroxy-1H-indol-2-yl)propanoate;hydrochloride
CID 22402659
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(1H-indol-2-yl)-2-methylpropanamide
CID 19047777
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
1-(1H-indol-2-yl)butan-2-amine
CID 54026892

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
The IUPAC name of [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium (CID 145243992) is [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium.
What is the SMILES notation for [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
The canonical SMILES for [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium is CCOC(=O)[C@H](CCC(=O)C=[N+]=N)NC(=O)[C@@H](N)Cc1cc2ccccc2[nH]1.
What is the InChIKey of [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
The InChIKey is JVOXQICZTGGNEL-RDJZCZTQSA-O. The full InChI is InChI=1S/C19H23N5O4/c1-2-28-19(27)17(8-7-14(25)11-22-21)24-18(26)15(20)10-13-9-12-5-3-4-6-16(12)23-13/h3-6,9,11,15,17,21,23H,2,7-8,10,20H2,1H3/p+1/t15-,17-/m0/s1.
What are the key properties of [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium?
[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium has a molecular weight of 386.43 g/mol, XLogP of 0.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium is sourced from PubChem (CID 145243992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).