sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate

C15H20N9NaO8S2 — CID 88773775

IUPACsodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(CSC2(C)N=NN=N2)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H21N9O8S2.Na/c1-3-22-4-5-23(13(28)12(22)27)14(29)17-9(7-33-15(2)18-20-21-19-15)10(25)16-8-6-24(11(8)26)34(30,31)32;/h8-9H,3-7H2,1-2H3,(H,16,25)(H,17,29)(H,30,31,32);/q;+1/p-1
InChIKeyYXCVJBMBKPATNG-UHFFFAOYSA-M
MW541.50 g/mol
LogP-5.21
Rot. Bonds8

About sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 88773775) has the molecular formula C15H20N9NaO8S2 and a molecular weight of 541.50 g/mol. Its IUPAC name is sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID88773775
Molecular FormulaC15H20N9NaO8S2
Molecular Weight541.50 g/mol
Exact Mass541.08
IUPAC Namesodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(CSC2(C)N=NN=N2)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C15H21N9O8S2.Na/c1-3-22-4-5-23(13(28)12(22)27)14(29)17-9(7-33-15(2)18-20-21-19-15)10(25)16-8-6-24(11(8)26)34(30,31)32;/h8-9H,3-7H2,1-2H3,(H,16,25)(H,17,29)(H,30,31,32);/q;+1/p-1
InChIKeyYXCVJBMBKPATNG-UHFFFAOYSA-M
XLogP-5.21
TPSA225.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 5-5.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate (CID 88773775) is sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(CSC2(C)N=NN=N2)C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is YXCVJBMBKPATNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N9O8S2.Na/c1-3-22-4-5-23(13(28)12(22)27)14(29)17-9(7-33-15(2)18-20-21-19-15)10(25)16-8-6-24(11(8)26)34(30,31)32;/h8-9H,3-7H2,1-2H3,(H,16,25)(H,17,29)(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 541.50 g/mol, XLogP of -5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-(5-methyltetrazol-5-yl)sulfanylpropanoyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88773775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).