2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C31H42N8O10S2 — CID 170736305

IUPAC2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCNc1nc(/C(=N/OC(C)(C(=O)O)C2CCc3cc(/C(N)=N/CCCC4CCCN4)ccc3O2)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
InChIInChI=1S/C31H42N8O10S2/c1-30(2)24(27(41)39(30)49-51(44,45)46)37-26(40)23(20-16-50-29(33-4)36-20)38-48-31(3,28(42)43)22-12-10-17-15-18(9-11-21(17)47-22)25(32)35-14-6-8-19-7-5-13-34-19/h9,11,15-16,19,22,24,34H,5-8,10,12-14H2,1-4H3,(H2,32,35)(H,33,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-23-
InChIKeyADOFOQXGLMGRFE-LRIZEKIPSA-N
MW750.86 g/mol
LogP1.22
Rot. Bonds15

About 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 170736305) has the molecular formula C31H42N8O10S2 and a molecular weight of 750.86 g/mol. Its IUPAC name is 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID170736305
Molecular FormulaC31H42N8O10S2
Molecular Weight750.86 g/mol
Exact Mass750.25
IUPAC Name2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESCNc1nc(/C(=N/OC(C)(C(=O)O)C2CCc3cc(/C(N)=N/CCCC4CCCN4)ccc3O2)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
InChIInChI=1S/C31H42N8O10S2/c1-30(2)24(27(41)39(30)49-51(44,45)46)37-26(40)23(20-16-50-29(33-4)36-20)38-48-31(3,28(42)43)22-12-10-17-15-18(9-11-21(17)47-22)25(32)35-14-6-8-19-7-5-13-34-19/h9,11,15-16,19,22,24,34H,5-8,10,12-14H2,1-4H3,(H2,32,35)(H,33,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-23-
InChIKeyADOFOQXGLMGRFE-LRIZEKIPSA-N
XLogP1.22
TPSA256.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid 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 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 170736305) is 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CNc1nc(/C(=N/OC(C)(C(=O)O)C2CCc3cc(/C(N)=N/CCCC4CCCN4)ccc3O2)C(=O)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1.
What is the InChIKey of 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is ADOFOQXGLMGRFE-LRIZEKIPSA-N. The full InChI is InChI=1S/C31H42N8O10S2/c1-30(2)24(27(41)39(30)49-51(44,45)46)37-26(40)23(20-16-50-29(33-4)36-20)38-48-31(3,28(42)43)22-12-10-17-15-18(9-11-21(17)47-22)25(32)35-14-6-8-19-7-5-13-34-19/h9,11,15-16,19,22,24,34H,5-8,10,12-14H2,1-4H3,(H2,32,35)(H,33,36)(H,37,40)(H,42,43)(H,44,45,46)/b38-23-.
What are the key properties of 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 750.86 g/mol, XLogP of 1.22, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 170736305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).