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

C15H18N8O8S — CID 159691014

IUPAC(2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid
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-]
InChIInChI=1S/C15H18N8O8S/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)/t8?,9-,10-/m0/s1
InChIKeyLBLQSQPCDWMJSM-AGROOBSYSA-N
MW470.42 g/mol
LogP-2.46
Rot. Bonds7

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

(2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 159691014) has the molecular formula C15H18N8O8S and a molecular weight of 470.42 g/mol. Its IUPAC name is (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid
PubChem CID159691014
Molecular FormulaC15H18N8O8S
Molecular Weight470.42 g/mol
Exact Mass470.10
IUPAC Name(2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid
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-]
InChIInChI=1S/C15H18N8O8S/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)/t8?,9-,10-/m0/s1
InChIKeyLBLQSQPCDWMJSM-AGROOBSYSA-N
XLogP-2.46
TPSA222.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

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 (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonate
CID 159691013
Sodium;3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173435096
3-[[2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-4-(methylamino)-4-oxobutanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70391652
3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 70580798
3-[[(2R)-2-aminopropanoyl]-(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonic acid
CID 161390982

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid (CID 159691014) is (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid 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-].
What is the InChIKey of (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is LBLQSQPCDWMJSM-AGROOBSYSA-N. The full InChI is InChI=1S/C15H18N8O8S/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)/t8?,9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 470.42 g/mol, XLogP of -2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-3-[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]pent-4-ynoylamino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 159691014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).