(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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C27H34N8O10S2 — CID 168891440

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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 168891440) has the molecular formula C27H34N8O10S2 and a molecular weight of 694.75 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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• PubChem CID: 168891440
• Molecular Formula: C27H34N8O10S2
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.18
• 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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(/C(N)=N/[C@H]4CCNC4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C27H34N8O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)33-22(36)19(16-12-46-25(29)32-16)34-44-27(3,24(38)39)18-7-5-13-10-14(4-6-17(13)43-18)21(28)31-15-8-9-30-11-15/h4,6,10,12,15,18,20,30H,5,7-9,11H2,1-3H3,(H2,28,31)(H2,29,32)(H,33,36)(H,38,39)(H,40,41,42)/b34-19-/t15-,18+,20+,27-/m0/s1
• InChIKey: CZUKMKMKFHNAKS-AOWFMQDPSA-N
• XLogP: -0.41
• TPSA: 270.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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'}

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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 168891440) 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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(/C(N)=N/[C@H]4CCNC4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?

The InChIKey is CZUKMKMKFHNAKS-AOWFMQDPSA-N. The full InChI is InChI=1S/C27H34N8O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)33-22(36)19(16-12-46-25(29)32-16)34-44-27(3,24(38)39)18-7-5-13-10-14(4-6-17(13)43-18)21(28)31-15-8-9-30-11-15/h4,6,10,12,15,18,20,30H,5,7-9,11H2,1-3H3,(H2,28,31)(H2,29,32)(H,33,36)(H,38,39)(H,40,41,42)/b34-19-/t15-,18+,20+,27-/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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 694.75 g/mol, XLogP of -0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 14 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-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 168891440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).