sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate

C14H19ClN5NaO8S2 — CID 70419283

IUPACsodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(CCl)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2SC)C(=O)C1=O.[Na+]
InChIInChI=1S/C14H20ClN5O8S2.Na/c1-3-18-4-5-19(12(24)11(18)23)14(25)16-7(6-15)9(21)17-8-10(22)20(13(8)29-2)30(26,27)28;/h7-8,13H,3-6H2,1-2H3,(H,16,25)(H,17,21)(H,26,27,28);/q;+1/p-1/t7?,8-,13-;/m1./s1
InChIKeyRLMNHNZZBUFGGK-SMNZVZNTSA-M
MW507.91 g/mol
LogP-5.53
Rot. Bonds7

About sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate

sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate (PubChem CID 70419283) has the molecular formula C14H19ClN5NaO8S2 and a molecular weight of 507.91 g/mol. Its IUPAC name is sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate
PubChem CID70419283
Molecular FormulaC14H19ClN5NaO8S2
Molecular Weight507.91 g/mol
Exact Mass507.03
IUPAC Namesodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC(CCl)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2SC)C(=O)C1=O.[Na+]
InChIInChI=1S/C14H20ClN5O8S2.Na/c1-3-18-4-5-19(12(24)11(18)23)14(25)16-7(6-15)9(21)17-8-10(22)20(13(8)29-2)30(26,27)28;/h7-8,13H,3-6H2,1-2H3,(H,16,25)(H,17,21)(H,26,27,28);/q;+1/p-1/t7?,8-,13-;/m1./s1
InChIKeyRLMNHNZZBUFGGK-SMNZVZNTSA-M
XLogP-5.53
TPSA176.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.91
LogP ≤ 5-5.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate?
The IUPAC name of sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate (CID 70419283) is sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(CCl)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)[O-])[C@@H]2SC)C(=O)C1=O.[Na+].
What is the InChIKey of sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate?
The InChIKey is RLMNHNZZBUFGGK-SMNZVZNTSA-M. The full InChI is InChI=1S/C14H20ClN5O8S2.Na/c1-3-18-4-5-19(12(24)11(18)23)14(25)16-7(6-15)9(21)17-8-10(22)20(13(8)29-2)30(26,27)28;/h7-8,13H,3-6H2,1-2H3,(H,16,25)(H,17,21)(H,26,27,28);/q;+1/p-1/t7?,8-,13-;/m1./s1.
What are the key properties of sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate?
sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate has a molecular weight of 507.91 g/mol, XLogP of -5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R)-3-[[3-chloro-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70419283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).