propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

C22H38N6O6 — CID 138524467

IUPACpropan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(=O)NCCCCC(NC(=O)C(N)C(C)C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C22H38N6O6/c1-13(2)19(23)21(32)27-17(8-6-7-11-25-15(5)29)20(31)28-18(22(33)34-14(3)4)10-9-16(30)12-26-24/h12-14,17-19H,6-11,23H2,1-5H3,(H,25,29)(H,27,32)(H,28,31)
InChIKeyMYODMBQJYVWTNI-UHFFFAOYSA-N
MW482.58 g/mol
LogP-0.15
Rot. Bonds16

About propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 138524467) has the molecular formula C22H38N6O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID138524467
Molecular FormulaC22H38N6O6
Molecular Weight482.58 g/mol
Exact Mass482.29
IUPAC Namepropan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(=O)NCCCCC(NC(=O)C(N)C(C)C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C22H38N6O6/c1-13(2)19(23)21(32)27-17(8-6-7-11-25-15(5)29)20(31)28-18(22(33)34-14(3)4)10-9-16(30)12-26-24/h12-14,17-19H,6-11,23H2,1-5H3,(H,25,29)(H,27,32)(H,28,31)
InChIKeyMYODMBQJYVWTNI-UHFFFAOYSA-N
XLogP-0.15
TPSA193.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550220
propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 166106066
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 164945209
propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150121799
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)-2-[[(2S)-2-[[(4S)-4-amino-5-oxo-5-propan-2-yloxypentanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoate
CID 171550238
propan-2-yl (2S)-6-diazo-2-[[(2R)-2-hydroxy-3-oxobutanoyl]amino]-5-oxohexanoate
CID 170443687
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
propan-2-yl (2S)-6-diazo-5-oxo-2-[[(2S)-2-sulfanylpropanoyl]amino]hexanoate
CID 170532568
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,3R)-2-methoxy-3-methylpentanoyl]amino]-5-oxohexanoate
CID 170532363
propan-2-yl (2S)-2-[(2-cyano-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoate
CID 170443676

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (CID 138524467) is propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is CC(=O)NCCCCC(NC(=O)C(N)C(C)C)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is MYODMBQJYVWTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O6/c1-13(2)19(23)21(32)27-17(8-6-7-11-25-15(5)29)20(31)28-18(22(33)34-14(3)4)10-9-16(30)12-26-24/h12-14,17-19H,6-11,23H2,1-5H3,(H,25,29)(H,27,32)(H,28,31).
What are the key properties of propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 482.58 g/mol, XLogP of -0.15, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 138524467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).