(2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid

C29H38N8O10S2 — CID 168763080

About (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid

(2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid (PubChem CID 168763080) has the molecular formula C29H38N8O10S2 and a molecular weight of 722.80 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid
• PubChem CID: 168763080
• Molecular Formula: C29H38N8O10S2
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.22
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(/C(N)=N/[C@H]4CCC[C@H](N)C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C29H38N8O10S2/c1-28(2)22(25(39)37(28)47-49(42,43)44)35-24(38)21(18-13-48-27(32)34-18)36-46-29(3,26(40)41)20-10-8-14-11-15(7-9-19(14)45-20)23(31)33-17-6-4-5-16(30)12-17/h7,9,11,13,16-17,20,22H,4-6,8,10,12,30H2,1-3H3,(H2,31,33)(H2,32,34)(H,35,38)(H,40,41)(H,42,43,44)/b36-21-/t16-,17-,20+,22+,29-/m0/s1
• InChIKey: JDJISLBRRBGVOP-RMYQMUNYSA-N
• XLogP: 0.50
• TPSA: 284.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.80
LogP ≤ 5	0.50
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'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid (CID 168763080) is (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@](C)(C(=O)O)[C@H]2CCc3cc(/C(N)=N/[C@H]4CCC[C@H](N)C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid?

The InChIKey is JDJISLBRRBGVOP-RMYQMUNYSA-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(18-13-48-27(32)34-18)36-46-29(3,26(40)41)20-10-8-14-11-15(7-9-19(14)45-20)23(31)33-17-6-4-5-16(30)12-17/h7,9,11,13,16-17,20,22H,4-6,8,10,12,30H2,1-3H3,(H2,31,33)(H2,32,34)(H,35,38)(H,40,41)(H,42,43,44)/b36-21-/t16-,17-,20+,22+,29-/m0/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid?

(2S)-2-[(2R)-6-[N'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid has a molecular weight of 722.80 g/mol, XLogP of 0.50, 11 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'-[(1S,3S)-3-aminocyclohexyl]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]oxypropanoic acid is sourced from PubChem (CID 168763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).