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

C26H36N10O13Re — CID 139212659

IUPAC6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium
SMILESN[C@@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C23H36N10O10.3CO.Re/c24-15(22(40)41)7-14-11-33(32-31-14)12-21(39)26-5-2-1-3-16(23(42)43)30-17(35)4-6-27-19(37)9-29-20(38)10-28-18(36)8-25-13-34;3*1-2;/h11,13,15-16H,1-10,12,24H2,(H,25,34)(H,26,39)(H,27,37)(H,28,36)(H,29,38)(H,30,35)(H,40,41)(H,42,43);;;;/t15-,16?;;;;/m0..../s1
InChIKeyURMCNGUNDUGWES-YWCRYMNMSA-N
MW882.84 g/mol
LogP-5.54
Rot. Bonds22

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

6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium (PubChem CID 139212659) has the molecular formula C26H36N10O13Re and a molecular weight of 882.84 g/mol. Its IUPAC name is 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium.

Molecular Properties

Compound Name6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium
PubChem CID139212659
Molecular FormulaC26H36N10O13Re
Molecular Weight882.84 g/mol
Exact Mass883.20
IUPAC Name6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium
SMILESN[C@@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C23H36N10O10.3CO.Re/c24-15(22(40)41)7-14-11-33(32-31-14)12-21(39)26-5-2-1-3-16(23(42)43)30-17(35)4-6-27-19(37)9-29-20(38)10-28-18(36)8-25-13-34;3*1-2;/h11,13,15-16H,1-10,12,24H2,(H,25,34)(H,26,39)(H,27,37)(H,28,36)(H,29,38)(H,30,35)(H,40,41)(H,42,43);;;;/t15-,16?;;;;/m0..../s1
InChIKeyURMCNGUNDUGWES-YWCRYMNMSA-N
XLogP-5.54
TPSA365.63 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.84
LogP ≤ 5-5.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium?
The IUPAC name of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium (CID 139212659) is 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium.
What is the SMILES notation for 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium?
The canonical SMILES for 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium is N[C@@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium?
The InChIKey is URMCNGUNDUGWES-YWCRYMNMSA-N. The full InChI is InChI=1S/C23H36N10O10.3CO.Re/c24-15(22(40)41)7-14-11-33(32-31-14)12-21(39)26-5-2-1-3-16(23(42)43)30-17(35)4-6-27-19(37)9-29-20(38)10-28-18(36)8-25-13-34;3*1-2;/h11,13,15-16H,1-10,12,24H2,(H,25,34)(H,26,39)(H,27,37)(H,28,36)(H,29,38)(H,30,35)(H,40,41)(H,42,43);;;;/t15-,16?;;;;/m0..../s1.
What are the key properties of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium?
6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium has a molecular weight of 882.84 g/mol, XLogP of -5.54, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-[3-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]acetyl]amino]propanoylamino]hexanoic acid;carbon monoxide;rhenium is sourced from PubChem (CID 139212659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).