propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate

C22H28N4O5 — CID 170443975

IUPACpropan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C22H28N4O5/c1-14(2)31-22(29)18(10-9-16(27)12-24-23)25-21(28)20(30-4)11-15-13-26(3)19-8-6-5-7-17(15)19/h5-8,12-14,18,20H,9-11H2,1-4H3,(H,25,28)/t18-,20+/m0/s1
InChIKeyZTQQLMFZCSYHLZ-AZUAARDMSA-N
MW428.49 g/mol
LogP1.82
Rot. Bonds11

About propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate (PubChem CID 170443975) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
PubChem CID170443975
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
SMILESCO[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C22H28N4O5/c1-14(2)31-22(29)18(10-9-16(27)12-24-23)25-21(28)20(30-4)11-15-13-26(3)19-8-6-5-7-17(15)19/h5-8,12-14,18,20H,9-11H2,1-4H3,(H,25,28)/t18-,20+/m0/s1
InChIKeyZTQQLMFZCSYHLZ-AZUAARDMSA-N
XLogP1.82
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
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

propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
propan-2-yl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105985
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-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
(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)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoate
CID 170443589
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
propan-2-yl (2S)-6-diazo-2-[[(2S,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443686

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate (CID 170443975) is propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate is CO[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
The InChIKey is ZTQQLMFZCSYHLZ-AZUAARDMSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-14(2)31-22(29)18(10-9-16(27)12-24-23)25-21(28)20(30-4)11-15-13-26(3)19-8-6-5-7-17(15)19/h5-8,12-14,18,20H,9-11H2,1-4H3,(H,25,28)/t18-,20+/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate has a molecular weight of 428.49 g/mol, XLogP of 1.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).