methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc

C21H40N8O3Zn — CID 155925502

IUPACmethyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1)C(C)C.[Zn]
InChIInChI=1S/C21H40N8O3.Zn/c1-17(2)20(21(31)32-3)25-19(30)16-29-15-18(26-27-29)14-28-12-5-8-23-10-9-22-6-4-7-24-11-13-28;/h15,17,20,22-24H,4-14,16H2,1-3H3,(H,25,30);/t20-;/m0./s1
InChIKeyFIYRYYHTXHVBPI-BDQAORGHSA-N
MW517.99 g/mol
LogP-1.05
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc

methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc (PubChem CID 155925502) has the molecular formula C21H40N8O3Zn and a molecular weight of 517.99 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc
PubChem CID155925502
Molecular FormulaC21H40N8O3Zn
Molecular Weight517.99 g/mol
Exact Mass516.25
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1)C(C)C.[Zn]
InChIInChI=1S/C21H40N8O3.Zn/c1-17(2)20(21(31)32-3)25-19(30)16-29-15-18(26-27-29)14-28-12-5-8-23-10-9-22-6-4-7-24-11-13-28;/h15,17,20,22-24H,4-14,16H2,1-3H3,(H,25,30);/t20-;/m0./s1
InChIKeyFIYRYYHTXHVBPI-BDQAORGHSA-N
XLogP-1.05
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc (CID 155925502) is methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc is COC(=O)[C@@H](NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1)C(C)C.[Zn].
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc?
The InChIKey is FIYRYYHTXHVBPI-BDQAORGHSA-N. The full InChI is InChI=1S/C21H40N8O3.Zn/c1-17(2)20(21(31)32-3)25-19(30)16-29-15-18(26-27-29)14-28-12-5-8-23-10-9-22-6-4-7-24-11-13-28;/h15,17,20,22-24H,4-14,16H2,1-3H3,(H,25,30);/t20-;/m0./s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc?
methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc has a molecular weight of 517.99 g/mol, XLogP of -1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]butanoate;zinc is sourced from PubChem (CID 155925502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).