(2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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

C26H32N8O10S2 — CID 172934170

About (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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 172934170) has the molecular formula C26H32N8O10S2 and a molecular weight of 680.72 g/mol. Its IUPAC name is (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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: 172934170
• Molecular Formula: C26H32N8O10S2
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.17
• IUPAC Name: (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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](COc2ccc(-c3cn(CCCN)c(N)n3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C26H32N8O10S2/c1-26(2)16(22(36)34(26)44-46(39,40)41)10-19(35)21(18-13-45-25(29)31-18)32-43-20(23(37)38)12-42-15-6-4-14(5-7-15)17-11-33(9-3-8-27)24(28)30-17/h4-7,11,13,16,20H,3,8-10,12,27H2,1-2H3,(H2,28,30)(H2,29,31)(H,37,38)(H,39,40,41)/b32-21-/t16-,20+/m1/s1
• InChIKey: FAIRQSASSUPSEA-ZFJIETAPSA-N
• XLogP: 0.70
• TPSA: 277.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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 172934170) is (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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](COc2ccc(-c3cn(CCCN)c(N)n3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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 FAIRQSASSUPSEA-ZFJIETAPSA-N. The full InChI is InChI=1S/C26H32N8O10S2/c1-26(2)16(22(36)34(26)44-46(39,40)41)10-19(35)21(18-13-45-25(29)31-18)32-43-20(23(37)38)12-42-15-6-4-14(5-7-15)17-11-33(9-3-8-27)24(28)30-17/h4-7,11,13,16,20H,3,8-10,12,27H2,1-2H3,(H2,28,30)(H2,29,31)(H,37,38)(H,39,40,41)/b32-21-/t16-,20+/m1/s1.

What are the key properties of (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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 680.72 g/mol, XLogP of 0.70, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-amino-1-(3-aminopropyl)imidazol-4-yl]phenoxy]-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 172934170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).