3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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

C24H31N9O10S2 — CID 135383388

About 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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 135383388) has the molecular formula C24H31N9O10S2 and a molecular weight of 669.70 g/mol. Its IUPAC name is 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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: 135383388
• Molecular Formula: C24H31N9O10S2
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.16
• IUPAC Name: 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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(COc2ccc([C@H]3CN=C(NCCN)N3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C24H31N9O10S2/c1-24(2)18(20(35)33(24)43-45(38,39)40)31-19(34)17(15-11-44-22(26)29-15)32-42-16(21(36)37)10-41-13-5-3-12(4-6-13)14-9-28-23(30-14)27-8-7-25/h3-6,11,14,16,18H,7-10,25H2,1-2H3,(H2,26,29)(H,31,34)(H,36,37)(H2,27,28,30)(H,38,39,40)/b32-17-/t14-,16?,18-/m1/s1
• InChIKey: UHDWXCYQHAIKOC-XBDNETJYSA-N
• XLogP: -1.63
• TPSA: 282.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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 135383388) is 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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(COc2ccc([C@H]3CN=C(NCCN)N3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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 UHDWXCYQHAIKOC-XBDNETJYSA-N. The full InChI is InChI=1S/C24H31N9O10S2/c1-24(2)18(20(35)33(24)43-45(38,39)40)31-19(34)17(15-11-44-22(26)29-15)32-42-16(21(36)37)10-41-13-5-3-12(4-6-13)14-9-28-23(30-14)27-8-7-25/h3-6,11,14,16,18H,7-10,25H2,1-2H3,(H2,26,29)(H,31,34)(H,36,37)(H2,27,28,30)(H,38,39,40)/b32-17-/t14-,16?,18-/m1/s1.

What are the key properties of 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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 669.70 g/mol, XLogP of -1.63, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]phenoxy]-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 135383388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).