(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C29H38N8O10S2 — CID 178168802

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 178168802) has the molecular formula C29H38N8O10S2 and a molecular weight of 722.80 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• PubChem CID: 178168802
• Molecular Formula: C29H38N8O10S2
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.22
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• SMILES: CNCCC[C@H]1CNC(c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)=N1
• InChI: InChI=1S/C29H38N8O10S2/c1-28(2)22(25(39)37(28)47-49(42,43)44)35-24(38)21(18-14-48-27(30)34-18)36-46-29(3,26(40)41)20-10-8-15-12-16(7-9-19(15)45-20)23-32-13-17(33-23)6-5-11-31-4/h7,9,12,14,17,20,22,31H,5-6,8,10-11,13H2,1-4H3,(H2,30,34)(H,32,33)(H,35,38)(H,40,41)(H,42,43,44)/b36-21-/t17-,20+,22+,29-/m0/s1
• InChIKey: BTBMKMQQQILVRV-BZBUOHDGSA-N
• XLogP: 0.24
• TPSA: 256.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 178168802) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CNCCC[C@H]1CNC(c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)=N1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is BTBMKMQQQILVRV-BZBUOHDGSA-N. The full InChI is InChI=1S/C29H38N8O10S2/c1-28(2)22(25(39)37(28)47-49(42,43)44)35-24(38)21(18-14-48-27(30)34-18)36-46-29(3,26(40)41)20-10-8-15-12-16(7-9-19(15)45-20)23-32-13-17(33-23)6-5-11-31-4/h7,9,12,14,17,20,22,31H,5-6,8,10-11,13H2,1-4H3,(H2,30,34)(H,32,33)(H,35,38)(H,40,41)(H,42,43,44)/b36-21-/t17-,20+,22+,29-/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 722.80 g/mol, XLogP of 0.24, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 178168802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).