propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate

C16H22N4O5 — CID 170443707

IUPACpropan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
SMILESCO[C@@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)c1ccc[nH]1
InChIInChI=1S/C16H22N4O5/c1-10(2)25-16(23)13(7-6-11(21)9-19-17)20-15(22)14(24-3)12-5-4-8-18-12/h4-5,8-10,13-14,18H,6-7H2,1-3H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyBOBYOPARVDCCJV-UONOGXRCSA-N
MW350.38 g/mol
LogP0.79
Rot. Bonds10

About propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate (PubChem CID 170443707) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
PubChem CID170443707
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Namepropan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
SMILESCO[C@@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)c1ccc[nH]1
InChIInChI=1S/C16H22N4O5/c1-10(2)25-16(23)13(7-6-11(21)9-19-17)20-15(22)14(24-3)12-5-4-8-18-12/h4-5,8-10,13-14,18H,6-7H2,1-3H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyBOBYOPARVDCCJV-UONOGXRCSA-N
XLogP0.79
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
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
propan-2-yl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(5-methoxy-3-pyridinyl)acetyl]amino]-5-oxohexanoate
CID 170443788
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-(4-fluorophenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoate
CID 170443589

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate (CID 170443707) is propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate is CO[C@@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C)c1ccc[nH]1.
What is the InChIKey of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
The InChIKey is BOBYOPARVDCCJV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-10(2)25-16(23)13(7-6-11(21)9-19-17)20-15(22)14(24-3)12-5-4-8-18-12/h4-5,8-10,13-14,18H,6-7H2,1-3H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate has a molecular weight of 350.38 g/mol, XLogP of 0.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate is sourced from PubChem (CID 170443707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).