(2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid

C33H42N9O11S2+ — CID 172930033

About (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid

(2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid (PubChem CID 172930033) has the molecular formula C33H42N9O11S2+ and a molecular weight of 804.88 g/mol. Its IUPAC name is (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid
• PubChem CID: 172930033
• Molecular Formula: C33H42N9O11S2+
• Molecular Weight: 804.88 g/mol
• Exact Mass: 804.24
• IUPAC Name: (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid
• SMILES: CCCCn1c2c(c[n+]1CC1CNC1)C(=O)N(c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc1)CC2
• InChI: InChI=1S/C33H41N9O11S2/c1-4-5-11-41-24-10-12-40(29(44)22(24)16-39(41)15-19-13-35-14-19)20-6-8-21(9-7-20)51-17-25(31(46)47)52-38-26(23-18-54-32(34)36-23)28(43)37-27-30(45)42(33(27,2)3)53-55(48,49)50/h6-9,16,18-19,25,27,35H,4-5,10-15,17H2,1-3H3,(H4-,34,36,37,43,46,47,48,49,50)/p+1/b38-26-/t25-,27+/m0/s1
• InChIKey: PZVYFFXLYUDRMN-DRHNCAODSA-O
• XLogP: 0.13
• TPSA: 261.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.88
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid?

The IUPAC name of (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid (CID 172930033) is (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid is CCCCn1c2c(c[n+]1CC1CNC1)C(=O)N(c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc1)CC2.

What is the InChIKey of (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid?

The InChIKey is PZVYFFXLYUDRMN-DRHNCAODSA-O. The full InChI is InChI=1S/C33H41N9O11S2/c1-4-5-11-41-24-10-12-40(29(44)22(24)16-39(41)15-19-13-35-14-19)20-6-8-21(9-7-20)51-17-25(31(46)47)52-38-26(23-18-54-32(34)36-23)28(43)37-27-30(45)42(33(27,2)3)53-55(48,49)50/h6-9,16,18-19,25,27,35H,4-5,10-15,17H2,1-3H3,(H4-,34,36,37,43,46,47,48,49,50)/p+1/b38-26-/t25-,27+/m0/s1.

What are the key properties of (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid?

(2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid has a molecular weight of 804.88 g/mol, XLogP of 0.13, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]oxy-3-[4-[2-(azetidin-3-ylmethyl)-1-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-2-ium-5-yl]phenoxy]propanoic acid is sourced from PubChem (CID 172930033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).