(2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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

C29H37N8O10S2+ — CID 138524212

About (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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

(2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 138524212) has the molecular formula C29H37N8O10S2+ and a molecular weight of 721.79 g/mol. Its IUPAC name is (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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: (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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: 138524212
• Molecular Formula: C29H37N8O10S2+
• Molecular Weight: 721.79 g/mol
• Exact Mass: 721.21
• IUPAC Name: (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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: C[n+]1cc(-c2ccc3c(c2)CC[C@H]([C@@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cn1CCCN
• InChI: InChI=1S/C29H36N8O10S2/c1-28(2)23(25(39)37(28)47-49(42,43)44)33-24(38)22(19-15-48-27(31)32-19)34-46-29(3,26(40)41)21-9-7-17-12-16(6-8-20(17)45-21)18-13-35(4)36(14-18)11-5-10-30/h6,8,12-15,21,23H,5,7,9-11,30H2,1-4H3,(H4-,31,32,33,38,40,41,42,43,44)/p+1/b34-22-/t21-,23-,29-/m1/s1
• InChIKey: FPWIFEHLTFWSBA-CMYMCCHCSA-O
• XLogP: 0.16
• TPSA: 254.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.79
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 138524212) is (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 C[n+]1cc(-c2ccc3c(c2)CC[C@H]([C@@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cn1CCCN.

What is the InChIKey of (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 FPWIFEHLTFWSBA-CMYMCCHCSA-O. The full InChI is InChI=1S/C29H36N8O10S2/c1-28(2)23(25(39)37(28)47-49(42,43)44)33-24(38)22(19-15-48-27(31)32-19)34-46-29(3,26(40)41)21-9-7-17-12-16(6-8-20(17)45-21)18-13-35(4)36(14-18)11-5-10-30/h6,8,12-15,21,23H,5,7,9-11,30H2,1-4H3,(H4-,31,32,33,38,40,41,42,43,44)/p+1/b34-22-/t21-,23-,29-/m1/s1.

What are the key properties of (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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?

(2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 721.79 g/mol, XLogP of 0.16, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 138524212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).