6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide

C22H30N8O11 — CID 139212652

IUPAC6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide
SMILESN[C@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC(=O)CNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C19H30N8O8.3CO/c20-13(18(32)33)7-12-9-27(26-25-12)10-17(31)22-5-2-1-3-14(19(34)35)24-15(29)4-6-23-16(30)8-21-11-28;3*1-2/h9,11,13-14H,1-8,10,20H2,(H,21,28)(H,22,31)(H,23,30)(H,24,29)(H,32,33)(H,34,35);;;/t13-,14?;;;/m1.../s1
InChIKeyQCTXWTGDHHZGLM-NSFYLPGLSA-N
MW582.53 g/mol
LogP-3.77
Rot. Bonds18

About 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide

6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide (PubChem CID 139212652) has the molecular formula C22H30N8O11 and a molecular weight of 582.53 g/mol. Its IUPAC name is 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide.

Molecular Properties

Compound Name6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide
PubChem CID139212652
Molecular FormulaC22H30N8O11
Molecular Weight582.53 g/mol
Exact Mass582.20
IUPAC Name6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide
SMILESN[C@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC(=O)CNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C19H30N8O8.3CO/c20-13(18(32)33)7-12-9-27(26-25-12)10-17(31)22-5-2-1-3-14(19(34)35)24-15(29)4-6-23-16(30)8-21-11-28;3*1-2/h9,11,13-14H,1-8,10,20H2,(H,21,28)(H,22,31)(H,23,30)(H,24,29)(H,32,33)(H,34,35);;;/t13-,14?;;;/m1.../s1
InChIKeyQCTXWTGDHHZGLM-NSFYLPGLSA-N
XLogP-3.77
TPSA307.43 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 5-3.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide with MolForge

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Related Compounds

CID 89415234
CID 89415234
CID 71271863
CID 71271863
CID 71275650
CID 71275650
CID 71275656
CID 71275656
CID 71275670
CID 71275670
CID 122631292
CID 122631292
CID 122631313
CID 122631313
CID 16129531
CID 16129531
CID 25162989
CID 25162989
CID 24978579
CID 24978579
CID 89418110
CID 89418110
CID 64142926
CID 64142926

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide?
The IUPAC name of 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide (CID 139212652) is 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide.
What is the SMILES notation for 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide?
The canonical SMILES for 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide is N[C@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC(=O)CNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide?
The InChIKey is QCTXWTGDHHZGLM-NSFYLPGLSA-N. The full InChI is InChI=1S/C19H30N8O8.3CO/c20-13(18(32)33)7-12-9-27(26-25-12)10-17(31)22-5-2-1-3-14(19(34)35)24-15(29)4-6-23-16(30)8-21-11-28;3*1-2/h9,11,13-14H,1-8,10,20H2,(H,21,28)(H,22,31)(H,23,30)(H,24,29)(H,32,33)(H,34,35);;;/t13-,14?;;;/m1.../s1.
What are the key properties of 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide?
6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide has a molecular weight of 582.53 g/mol, XLogP of -3.77, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(2R)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[(2-formamidoacetyl)amino]propanoylamino]hexanoic acid;carbon monoxide is sourced from PubChem (CID 139212652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).