(2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid

C28H36N8O9S2 — CID 172951847

About (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid

(2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (PubChem CID 172951847) has the molecular formula C28H36N8O9S2 and a molecular weight of 692.78 g/mol. Its IUPAC name is (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• PubChem CID: 172951847
• Molecular Formula: C28H36N8O9S2
• Molecular Weight: 692.78 g/mol
• Exact Mass: 692.20
• IUPAC Name: (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• SMILES: C[C@H]1[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(c2)CN(/C(N)=N/C2CCC(N)CC2)C3)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C28H36N8O9S2/c1-14-20(25(38)36(14)47(41,42)43)9-22(37)24(21-13-46-28(31)33-21)34-45-23(26(39)40)12-44-19-7-2-15-10-35(11-16(15)8-19)27(30)32-18-5-3-17(29)4-6-18/h2,7-8,13-14,17-18,20,23H,3-6,9-12,29H2,1H3,(H2,30,32)(H2,31,33)(H,39,40)(H,41,42,43)/b34-24-/t14-,17?,18?,20-,23-/m0/s1
• InChIKey: ZGOHJQSQVGHVGN-IKSVIXATSA-N
• XLogP: 0.49
• TPSA: 266.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.78
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (CID 172951847) is (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is C[C@H]1[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(c2)CN(/C(N)=N/C2CCC(N)CC2)C3)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The InChIKey is ZGOHJQSQVGHVGN-IKSVIXATSA-N. The full InChI is InChI=1S/C28H36N8O9S2/c1-14-20(25(38)36(14)47(41,42)43)9-22(37)24(21-13-46-28(31)33-21)34-45-23(26(39)40)12-44-19-7-2-15-10-35(11-16(15)8-19)27(30)32-18-5-3-17(29)4-6-18/h2,7-8,13-14,17-18,20,23H,3-6,9-12,29H2,1H3,(H2,30,32)(H2,31,33)(H,39,40)(H,41,42,43)/b34-24-/t14-,17?,18?,20-,23-/m0/s1.

What are the key properties of (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

(2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid has a molecular weight of 692.78 g/mol, XLogP of 0.49, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is sourced from PubChem (CID 172951847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).