ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel

C20H38N8NiO3S — CID 155924747

IUPACethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1.[Ni]
InChIInChI=1S/C20H38N8O3S.Ni/c1-2-31-20(30)18(16-32)24-19(29)15-28-14-17(25-26-28)13-27-11-4-7-22-9-8-21-5-3-6-23-10-12-27;/h14,18,21-23,32H,2-13,15-16H2,1H3,(H,24,29);/t18-;/m0./s1
InChIKeyNCCUEZLDKIHHRQ-FERBBOLQSA-N
MW529.34 g/mol
LogP-1.38
Rot. Bonds8

About ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel

ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel (PubChem CID 155924747) has the molecular formula C20H38N8NiO3S and a molecular weight of 529.34 g/mol. Its IUPAC name is ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel.

Molecular Properties

Compound Nameethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel
PubChem CID155924747
Molecular FormulaC20H38N8NiO3S
Molecular Weight529.34 g/mol
Exact Mass528.21
IUPAC Nameethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1.[Ni]
InChIInChI=1S/C20H38N8O3S.Ni/c1-2-31-20(30)18(16-32)24-19(29)15-28-14-17(25-26-28)13-27-11-4-7-22-9-8-21-5-3-6-23-10-12-27;/h14,18,21-23,32H,2-13,15-16H2,1H3,(H,24,29);/t18-;/m0./s1
InChIKeyNCCUEZLDKIHHRQ-FERBBOLQSA-N
XLogP-1.38
TPSA125.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel?
The IUPAC name of ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel (CID 155924747) is ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel.
What is the SMILES notation for ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel?
The canonical SMILES for ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel is CCOC(=O)[C@H](CS)NC(=O)Cn1cc(CN2CCCNCCNCCCNCC2)nn1.[Ni].
What is the InChIKey of ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel?
The InChIKey is NCCUEZLDKIHHRQ-FERBBOLQSA-N. The full InChI is InChI=1S/C20H38N8O3S.Ni/c1-2-31-20(30)18(16-32)24-19(29)15-28-14-17(25-26-28)13-27-11-4-7-22-9-8-21-5-3-6-23-10-12-27;/h14,18,21-23,32H,2-13,15-16H2,1H3,(H,24,29);/t18-;/m0./s1.
What are the key properties of ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel?
ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel has a molecular weight of 529.34 g/mol, XLogP of -1.38, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-sulfanyl-2-[[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)triazol-1-yl]acetyl]amino]propanoate;nickel is sourced from PubChem (CID 155924747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).