(2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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

C28H36N8O10S2 — CID 168763123

About (2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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,3R)-3-aminocyclopentyl]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 168763123) has the molecular formula C28H36N8O10S2 and a molecular weight of 708.78 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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,3R)-3-aminocyclopentyl]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: 168763123
• Molecular Formula: C28H36N8O10S2
• Molecular Weight: 708.78 g/mol
• Exact Mass: 708.20
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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]4CC[C@@H](N)C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C28H36N8O10S2/c1-27(2)21(24(38)36(27)46-48(41,42)43)34-23(37)20(17-12-47-26(31)33-17)35-45-28(3,25(39)40)19-9-5-13-10-14(4-8-18(13)44-19)22(30)32-16-7-6-15(29)11-16/h4,8,10,12,15-16,19,21H,5-7,9,11,29H2,1-3H3,(H2,30,32)(H2,31,33)(H,34,37)(H,39,40)(H,41,42,43)/b35-20-/t15-,16+,19-,21-,28+/m1/s1
• InChIKey: DHTNBDAVWZETNX-VBRYLMOBSA-N
• XLogP: 0.11
• TPSA: 284.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.78
LogP ≤ 5	0.11
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,3R)-3-aminocyclopentyl]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,3R)-3-aminocyclopentyl]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 168763123) is (2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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,3R)-3-aminocyclopentyl]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,3R)-3-aminocyclopentyl]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]4CC[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,3R)-3-aminocyclopentyl]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 DHTNBDAVWZETNX-VBRYLMOBSA-N. The full InChI is InChI=1S/C28H36N8O10S2/c1-27(2)21(24(38)36(27)46-48(41,42)43)34-23(37)20(17-12-47-26(31)33-17)35-45-28(3,25(39)40)19-9-5-13-10-14(4-8-18(13)44-19)22(30)32-16-7-6-15(29)11-16/h4,8,10,12,15-16,19,21H,5-7,9,11,29H2,1-3H3,(H2,30,32)(H2,31,33)(H,34,37)(H,39,40)(H,41,42,43)/b35-20-/t15-,16+,19-,21-,28+/m1/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]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,3R)-3-aminocyclopentyl]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 708.78 g/mol, XLogP of 0.11, 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,3R)-3-aminocyclopentyl]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 168763123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).