(2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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

C30H40N8O12S2 — CID 168763190

About (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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 168763190) has the molecular formula C30H40N8O12S2 and a molecular weight of 768.83 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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: 168763190
• Molecular Formula: C30H40N8O12S2
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.22
• IUPAC Name: (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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/C4CC(N)(C[C@H](O)CO)C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C30H40N8O12S2/c1-28(2)22(25(42)38(28)50-52(45,46)47)36-24(41)21(18-13-51-27(32)35-18)37-49-29(3,26(43)44)20-7-5-14-8-15(4-6-19(14)48-20)23(31)34-16-9-30(33,10-16)11-17(40)12-39/h4,6,8,13,16-17,20,22,39-40H,5,7,9-12,33H2,1-3H3,(H2,31,34)(H2,32,35)(H,36,41)(H,43,44)(H,45,46,47)/b37-21-/t16?,17-,20+,22+,29-,30?/m0/s1
• InChIKey: JFQHGUUWQWJKSY-WVGYBWQHSA-N
• XLogP: -1.17
• TPSA: 324.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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 168763190) is (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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/C4CC(N)(C[C@H](O)CO)C4)ccc3O2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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 JFQHGUUWQWJKSY-WVGYBWQHSA-N. The full InChI is InChI=1S/C30H40N8O12S2/c1-28(2)22(25(42)38(28)50-52(45,46)47)36-24(41)21(18-13-51-27(32)35-18)37-49-29(3,26(43)44)20-7-5-14-8-15(4-6-19(14)48-20)23(31)34-16-9-30(33,10-16)11-17(40)12-39/h4,6,8,13,16-17,20,22,39-40H,5,7,9-12,33H2,1-3H3,(H2,31,34)(H2,32,35)(H,36,41)(H,43,44)(H,45,46,47)/b37-21-/t16?,17-,20+,22+,29-,30?/m0/s1.

What are the key properties of (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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 768.83 g/mol, XLogP of -1.17, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-6-[N'-[3-amino-3-[(2S)-2,3-dihydroxypropyl]cyclobutyl]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 168763190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).