(2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid

C27H34N8O10S2 — CID 168763121

About (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid

(2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid (PubChem CID 168763121) has the molecular formula C27H34N8O10S2 and a molecular weight of 694.75 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid
• PubChem CID: 168763121
• Molecular Formula: C27H34N8O10S2
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.18
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@H](C(=O)O)[C@H]2CCc3cc(/C(N)=N/C4(CCN)CC4)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)32-22(36)18(15-12-46-25(30)31-15)34-44-19(24(38)39)17-6-3-13-11-14(4-5-16(13)43-17)21(29)33-27(7-8-27)9-10-28/h4-5,11-12,17,19-20H,3,6-10,28H2,1-2H3,(H2,29,33)(H2,30,31)(H,32,36)(H,38,39)(H,40,41,42)/b34-18-/t17-,19+,20-/m1/s1
• InChIKey: FTSHJZUSTPYSEK-DYEKAMMGSA-N
• XLogP: -0.28
• TPSA: 284.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	-0.28
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-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid?

The IUPAC name of (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid (CID 168763121) is (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid.

What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid?

The canonical SMILES for (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@H](C(=O)O)[C@H]2CCc3cc(/C(N)=N/C4(CCN)CC4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid?

The InChIKey is FTSHJZUSTPYSEK-DYEKAMMGSA-N. The full InChI is InChI=1S/C27H34N8O10S2/c1-26(2)20(23(37)35(26)45-47(40,41)42)32-22(36)18(15-12-46-25(30)31-15)34-44-19(24(38)39)17-6-3-13-11-14(4-5-16(13)43-17)21(29)33-27(7-8-27)9-10-28/h4-5,11-12,17,19-20H,3,6-10,28H2,1-2H3,(H2,29,33)(H2,30,31)(H,32,36)(H,38,39)(H,40,41,42)/b34-18-/t17-,19+,20-/m1/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid?

(2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid has a molecular weight of 694.75 g/mol, XLogP of -0.28, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-6-[N'-[1-(2-aminoethyl)cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-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]oxyacetic acid is sourced from PubChem (CID 168763121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).