propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate

C23H25N5O6 — CID 170532333

IUPACpropan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(Cc1c[nH]c2ccccc12)OC(=O)CC#N
InChIInChI=1S/C23H25N5O6/c1-14(2)33-23(32)19(8-7-16(29)13-27-25)28-22(31)20(34-21(30)9-10-24)11-15-12-26-18-6-4-3-5-17(15)18/h3-6,12-14,19-20,26H,7-9,11H2,1-2H3,(H,28,31)/t19-,20?/m0/s1
InChIKeyNUBJWEQFXGGWEX-XJDOXCRVSA-N
MW467.48 g/mol
LogP1.62
Rot. Bonds12

About propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 170532333) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID170532333
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Namepropan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(Cc1c[nH]c2ccccc12)OC(=O)CC#N
InChIInChI=1S/C23H25N5O6/c1-14(2)33-23(32)19(8-7-16(29)13-27-25)28-22(31)20(34-21(30)9-10-24)11-15-12-26-18-6-4-3-5-17(15)18/h3-6,12-14,19-20,26H,7-9,11H2,1-2H3,(H,28,31)/t19-,20?/m0/s1
InChIKeyNUBJWEQFXGGWEX-XJDOXCRVSA-N
XLogP1.62
TPSA174.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

propan-2-yl (2S)-2-[[(2S)-2-(2-cyanoacetyl)oxy-3-(7-fluoro-1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532466
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150929164
propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170532353
propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532473
[(5S)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 149073247
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150121799
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate (CID 170532333) is propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(Cc1c[nH]c2ccccc12)OC(=O)CC#N.
What is the InChIKey of propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is NUBJWEQFXGGWEX-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-14(2)33-23(32)19(8-7-16(29)13-27-25)28-22(31)20(34-21(30)9-10-24)11-15-12-26-18-6-4-3-5-17(15)18/h3-6,12-14,19-20,26H,7-9,11H2,1-2H3,(H,28,31)/t19-,20?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate?
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 467.48 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 170532333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).