(2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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

C32H40N9O11S2+ — CID 172953129

About (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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 172953129) has the molecular formula C32H40N9O11S2+ and a molecular weight of 790.86 g/mol. Its IUPAC name is (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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: 172953129
• Molecular Formula: C32H40N9O11S2+
• Molecular Weight: 790.86 g/mol
• Exact Mass: 790.23
• IUPAC Name: (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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(N3Cc4c(c[n+](CC5CNC5)n4CCCN)C3=O)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C32H39N9O11S2/c1-32(2)22(29(44)41(32)52-54(47,48)49)10-25(42)27(23-17-53-31(34)36-23)37-51-26(30(45)46)16-50-20-6-4-19(5-7-20)39-15-24-21(28(39)43)14-38(13-18-11-35-12-18)40(24)9-3-8-33/h4-7,14,17-18,22,26,35H,3,8-13,15-16,33H2,1-2H3,(H3-,34,36,45,46,47,48,49)/p+1/b37-27-/t22-,26+/m1/s1
• InChIKey: KYEWXKTUEGWGIN-KZGORBQSSA-O
• XLogP: -0.27
• TPSA: 275.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.86
LogP ≤ 5	-0.27
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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 172953129) is (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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(N3Cc4c(c[n+](CC5CNC5)n4CCCN)C3=O)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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 KYEWXKTUEGWGIN-KZGORBQSSA-O. The full InChI is InChI=1S/C32H39N9O11S2/c1-32(2)22(29(44)41(32)52-54(47,48)49)10-25(42)27(23-17-53-31(34)36-23)37-51-26(30(45)46)16-50-20-6-4-19(5-7-20)39-15-24-21(28(39)43)14-38(13-18-11-35-12-18)40(24)9-3-8-33/h4-7,14,17-18,22,26,35H,3,8-13,15-16,33H2,1-2H3,(H3-,34,36,45,46,47,48,49)/p+1/b37-27-/t22-,26+/m1/s1.

What are the key properties of (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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 790.86 g/mol, XLogP of -0.27, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(3-aminopropyl)-2-(azetidin-3-ylmethyl)-4-oxo-6H-pyrrolo[3,4-d]pyrazol-2-ium-5-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 172953129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).