propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate

C21H23N5O5 — CID 170532473

IUPACpropan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](O)Cc1c[nH]c2c(C#N)cccc12
InChIInChI=1S/C21H23N5O5/c1-12(2)31-21(30)17(7-6-15(27)11-25-23)26-20(29)18(28)8-14-10-24-19-13(9-22)4-3-5-16(14)19/h3-5,10-12,17-18,24,28H,6-8H2,1-2H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyMBAKNPYVCJKNGK-ROUUACIJSA-N
MW425.45 g/mol
LogP1.03
Rot. Bonds10

About propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 170532473) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID170532473
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](O)Cc1c[nH]c2c(C#N)cccc12
InChIInChI=1S/C21H23N5O5/c1-12(2)31-21(30)17(7-6-15(27)11-25-23)26-20(29)18(28)8-14-10-24-19-13(9-22)4-3-5-16(14)19/h3-5,10-12,17-18,24,28H,6-8H2,1-2H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyMBAKNPYVCJKNGK-ROUUACIJSA-N
XLogP1.03
TPSA168.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.03
H-Bond Donors ≤ 53
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

2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436801
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
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-hydroxypropanoyl]amino]-5-oxohexanoate
CID 170443586
(E)-imino-[(5S)-5-[[(2S)-2-methoxy-3-(7-methoxy-1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532614
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676
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
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-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817
propan-2-yl (2S)-2-[[(2S)-2-cyano-2-methoxyacetyl]amino]-6-diazo-5-oxohexanoate
CID 175969029
propan-2-yl (2S)-2-[(2-cyano-2-methoxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443677
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate (CID 170532473) is propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate is CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](O)Cc1c[nH]c2c(C#N)cccc12.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is MBAKNPYVCJKNGK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-12(2)31-21(30)17(7-6-15(27)11-25-23)26-20(29)18(28)8-14-10-24-19-13(9-22)4-3-5-16(14)19/h3-5,10-12,17-18,24,28H,6-8H2,1-2H3,(H,26,29)/t17-,18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 425.45 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 170532473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).