3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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

C24H28N8O10S2 — CID 130419203

About 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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

3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 130419203) has the molecular formula C24H28N8O10S2 and a molecular weight of 652.67 g/mol. Its IUPAC name is 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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: 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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: 130419203
• Molecular Formula: C24H28N8O10S2
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.14
• IUPAC Name: 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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\OC(COc2ccc3nc(NCCN)ccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C24H28N8O10S2/c1-24(2)19(21(34)32(24)42-44(37,38)39)30-20(33)18(15-11-43-23(26)29-15)31-41-16(22(35)36)10-40-13-4-5-14-12(9-13)3-6-17(28-14)27-8-7-25/h3-6,9,11,16,19H,7-8,10,25H2,1-2H3,(H2,26,29)(H,27,28)(H,30,33)(H,35,36)(H,37,38,39)/b31-18-/t16?,19-/m1/s1
• InChIKey: NXEAIDJJGSUIHQ-ITZZTPFNSA-N
• XLogP: -0.26
• TPSA: 270.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 130419203) is 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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\OC(COc2ccc3nc(NCCN)ccc3c2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 NXEAIDJJGSUIHQ-ITZZTPFNSA-N. The full InChI is InChI=1S/C24H28N8O10S2/c1-24(2)19(21(34)32(24)42-44(37,38)39)30-20(33)18(15-11-43-23(26)29-15)31-41-16(22(35)36)10-40-13-4-5-14-12(9-13)3-6-17(28-14)27-8-7-25/h3-6,9,11,16,19H,7-8,10,25H2,1-2H3,(H2,26,29)(H,27,28)(H,30,33)(H,35,36)(H,37,38,39)/b31-18-/t16?,19-/m1/s1.

What are the key properties of 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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?

3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 652.67 g/mol, XLogP of -0.26, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-aminoethylamino)quinolin-6-yl]oxy-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 130419203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).