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

C20H27N7O10Tc — CID 139212654

IUPAC6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium
SMILESN[C@@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Tc]
InChIInChI=1S/C17H27N7O7.3CO.Tc/c18-12(16(28)29)7-11-8-24(23-22-11)9-15(27)20-5-2-1-3-13(17(30)31)21-14(26)4-6-19-10-25;3*1-2;/h8,10,12-13H,1-7,9,18H2,(H,19,25)(H,20,27)(H,21,26)(H,28,29)(H,30,31);;;;/t12-,13?;;;;/m0..../s1
InChIKeyXXDDCWRZBASSCD-JVJZDTSLSA-N
MW623.48 g/mol
LogP-2.89
Rot. Bonds16

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

6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium (PubChem CID 139212654) has the molecular formula C20H27N7O10Tc and a molecular weight of 623.48 g/mol. Its IUPAC name is 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium.

Molecular Properties

Compound Name6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium
PubChem CID139212654
Molecular FormulaC20H27N7O10Tc
Molecular Weight623.48 g/mol
Exact Mass622.09
IUPAC Name6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium
SMILESN[C@@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Tc]
InChIInChI=1S/C17H27N7O7.3CO.Tc/c18-12(16(28)29)7-11-8-24(23-22-11)9-15(27)20-5-2-1-3-13(17(30)31)21-14(26)4-6-19-10-25;3*1-2;/h8,10,12-13H,1-7,9,18H2,(H,19,25)(H,20,27)(H,21,26)(H,28,29)(H,30,31);;;;/t12-,13?;;;;/m0..../s1
InChIKeyXXDDCWRZBASSCD-JVJZDTSLSA-N
XLogP-2.89
TPSA278.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.48
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium?
The IUPAC name of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium (CID 139212654) is 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium.
What is the SMILES notation for 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium?
The canonical SMILES for 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium is N[C@@H](Cc1cn(CC(=O)NCCCCC(NC(=O)CCNC=O)C(=O)O)nn1)C(=O)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Tc].
What is the InChIKey of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium?
The InChIKey is XXDDCWRZBASSCD-JVJZDTSLSA-N. The full InChI is InChI=1S/C17H27N7O7.3CO.Tc/c18-12(16(28)29)7-11-8-24(23-22-11)9-15(27)20-5-2-1-3-13(17(30)31)21-14(26)4-6-19-10-25;3*1-2;/h8,10,12-13H,1-7,9,18H2,(H,19,25)(H,20,27)(H,21,26)(H,28,29)(H,30,31);;;;/t12-,13?;;;;/m0..../s1.
What are the key properties of 6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium?
6-[[2-[4-[(2S)-2-amino-2-carboxyethyl]triazol-1-yl]acetyl]amino]-2-(3-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium has a molecular weight of 623.48 g/mol, XLogP of -2.89, 16 rotatable bonds, 6 hydrogen bond donors, and 9 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-formamidopropanoylamino)hexanoic acid;carbon monoxide;technetium is sourced from PubChem (CID 139212654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).