(2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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

C25H31N9O10S2 — CID 129281853

About (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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

(2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 129281853) has the molecular formula C25H31N9O10S2 and a molecular weight of 681.71 g/mol. Its IUPAC name is (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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: (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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: 129281853
• Molecular Formula: C25H31N9O10S2
• Molecular Weight: 681.71 g/mol
• Exact Mass: 681.16
• IUPAC Name: (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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\O[C@@H](COc2ccc(-c3cn(CCCN)nc3N)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C25H31N9O10S2/c1-25(2)19(22(36)34(25)44-46(39,40)41)30-21(35)18(16-12-45-24(28)29-16)32-43-17(23(37)38)11-42-14-6-4-13(5-7-14)15-10-33(9-3-8-26)31-20(15)27/h4-7,10,12,17,19H,3,8-9,11,26H2,1-2H3,(H2,27,31)(H2,28,29)(H,30,35)(H,37,38)(H,39,40,41)/b32-18-/t17-,19+/m0/s1
• InChIKey: AAPBGPCOLHZFSQ-LHSYBBSFSA-N
• XLogP: -0.39
• TPSA: 289.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.71
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	6
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 (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 129281853) is (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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\O[C@@H](COc2ccc(-c3cn(CCCN)nc3N)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 AAPBGPCOLHZFSQ-LHSYBBSFSA-N. The full InChI is InChI=1S/C25H31N9O10S2/c1-25(2)19(22(36)34(25)44-46(39,40)41)30-21(35)18(16-12-45-24(28)29-16)32-43-17(23(37)38)11-42-14-6-4-13(5-7-14)15-10-33(9-3-8-26)31-20(15)27/h4-7,10,12,17,19H,3,8-9,11,26H2,1-2H3,(H2,27,31)(H2,28,29)(H,30,35)(H,37,38)(H,39,40,41)/b32-18-/t17-,19+/m0/s1.

What are the key properties of (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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?

(2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 681.71 g/mol, XLogP of -0.39, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-amino-1-(3-aminopropyl)pyrazol-4-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 129281853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).