potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

C31H28KN5O5S — CID 88600380

IUPACpotassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
SMILESCCN1CCN(C(=O)NC(C(=O)[O-])c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)C1=O.[K+]
InChIInChI=1S/C31H29N5O5S.K/c1-2-35-18-19-36(27(38)26(35)37)30(41)33-25(28(39)40)24-20-42-29(32-24)34-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-17,20,25H,2,18-19H2,1H3,(H,32,34)(H,33,41)(H,39,40);/q;+1/p-1
InChIKeyBWCHCEQUAMREAB-UHFFFAOYSA-M
MW621.76 g/mol
LogP-0.26
Rot. Bonds9

About potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate

potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 88600380) has the molecular formula C31H28KN5O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namepotassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
PubChem CID88600380
Molecular FormulaC31H28KN5O5S
Molecular Weight621.76 g/mol
Exact Mass621.14
IUPAC Namepotassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
SMILESCCN1CCN(C(=O)NC(C(=O)[O-])c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)C1=O.[K+]
InChIInChI=1S/C31H29N5O5S.K/c1-2-35-18-19-36(27(38)26(35)37)30(41)33-25(28(39)40)24-20-42-29(32-24)34-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-17,20,25H,2,18-19H2,1H3,(H,32,34)(H,33,41)(H,39,40);/q;+1/p-1
InChIKeyBWCHCEQUAMREAB-UHFFFAOYSA-M
XLogP-0.26
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.76
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate (CID 88600380) is potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is CCN1CCN(C(=O)NC(C(=O)[O-])c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)C1=O.[K+].
What is the InChIKey of potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is BWCHCEQUAMREAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29N5O5S.K/c1-2-35-18-19-36(27(38)26(35)37)30(41)33-25(28(39)40)24-20-42-29(32-24)34-31(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-17,20,25H,2,18-19H2,1H3,(H,32,34)(H,33,41)(H,39,40);/q;+1/p-1.
What are the key properties of potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate?
potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 621.76 g/mol, XLogP of -0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 88600380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).