sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate

C15H17N8NaO8S — CID 159691013

IUPACsodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate
SMILESC#CCC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1N=[N+]=[N-].[Na+]
InChIInChI=1S/C15H18N8O8S.Na/c1-3-5-8(17-15(28)22-7-6-21(4-2)13(26)14(22)27)11(24)18-9-10(19-20-16)23(12(9)25)32(29,30)31;/h1,8-10H,4-7H2,2H3,(H,17,28)(H,18,24)(H,29,30,31);/q;+1/p-1/t8?,9-,10-;/m0./s1
InChIKeyMWKIFTQUIPWFMV-KMQXGVQRSA-M
MW492.41 g/mol
LogP-5.79
Rot. Bonds7

About sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate

sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate (PubChem CID 159691013) has the molecular formula C15H17N8NaO8S and a molecular weight of 492.41 g/mol. Its IUPAC name is sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate
PubChem CID159691013
Molecular FormulaC15H17N8NaO8S
Molecular Weight492.41 g/mol
Exact Mass492.08
IUPAC Namesodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate
SMILESC#CCC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1N=[N+]=[N-].[Na+]
InChIInChI=1S/C15H18N8O8S.Na/c1-3-5-8(17-15(28)22-7-6-21(4-2)13(26)14(22)27)11(24)18-9-10(19-20-16)23(12(9)25)32(29,30)31;/h1,8-10H,4-7H2,2H3,(H,17,28)(H,18,24)(H,29,30,31);/q;+1/p-1/t8?,9-,10-;/m0./s1
InChIKeyMWKIFTQUIPWFMV-KMQXGVQRSA-M
XLogP-5.79
TPSA225.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 5-5.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Sodium 3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70391651
sodium 3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonate
CID 70580797
N-[1-[[(2R,3S)-2-azido-4-oxoazetidin-3-yl]amino]-1-oxopent-4-yn-2-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 140340442
sodium 3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
CID 161390981
Sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173435096
(2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid
CID 159691014

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate?
The IUPAC name of sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate (CID 159691013) is sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate is C#CCC(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1N=[N+]=[N-].[Na+].
What is the InChIKey of sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate?
The InChIKey is MWKIFTQUIPWFMV-KMQXGVQRSA-M. The full InChI is InChI=1S/C15H18N8O8S.Na/c1-3-5-8(17-15(28)22-7-6-21(4-2)13(26)14(22)27)11(24)18-9-10(19-20-16)23(12(9)25)32(29,30)31;/h1,8-10H,4-7H2,2H3,(H,17,28)(H,18,24)(H,29,30,31);/q;+1/p-1/t8?,9-,10-;/m0./s1.
What are the key properties of sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate?
sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate has a molecular weight of 492.41 g/mol, XLogP of -5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 159691013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).