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

C25H32N8O11S2 — CID 172937412

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

(2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (PubChem CID 172937412) has the molecular formula C25H32N8O11S2 and a molecular weight of 684.71 g/mol. Its IUPAC name is (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• PubChem CID: 172937412
• Molecular Formula: C25H32N8O11S2
• Molecular Weight: 684.71 g/mol
• Exact Mass: 684.16
• IUPAC Name: (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(c2)CN(C(N)=NOCCN)C3)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H32N8O11S2/c1-25(2)16(21(35)33(25)44-46(38,39)40)8-18(34)20(17-12-45-24(28)29-17)30-43-19(22(36)37)11-41-15-4-3-13-9-32(10-14(13)7-15)23(27)31-42-6-5-26/h3-4,7,12,16,19H,5-6,8-11,26H2,1-2H3,(H2,27,31)(H2,28,29)(H,36,37)(H,38,39,40)/b30-20-/t16-,19+/m1/s1
• InChIKey: OCEJXVBWWBZNRD-RMLCOJSRSA-N
• XLogP: -0.57
• TPSA: 284.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.71
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (CID 172937412) is (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

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

The canonical SMILES for (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc3c(c2)CN(C(N)=NOCCN)C3)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

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

The InChIKey is OCEJXVBWWBZNRD-RMLCOJSRSA-N. The full InChI is InChI=1S/C25H32N8O11S2/c1-25(2)16(21(35)33(25)44-46(38,39)40)8-18(34)20(17-12-45-24(28)29-17)30-43-19(22(36)37)11-41-15-4-3-13-9-32(10-14(13)7-15)23(27)31-42-6-5-26/h3-4,7,12,16,19H,5-6,8-11,26H2,1-2H3,(H2,27,31)(H2,28,29)(H,36,37)(H,38,39,40)/b30-20-/t16-,19+/m1/s1.

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

(2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid has a molecular weight of 684.71 g/mol, XLogP of -0.57, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is sourced from PubChem (CID 172937412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).