(2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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

C33H42N7O10S2+ — CID 172975029

About (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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 172975029) has the molecular formula C33H42N7O10S2+ and a molecular weight of 760.87 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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: 172975029
• Molecular Formula: C33H42N7O10S2+
• Molecular Weight: 760.87 g/mol
• Exact Mass: 760.24
• IUPAC Name: (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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: C[n+]1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)ccc1CC(CN)CN
• InChI: InChI=1S/C33H41N7O10S2/c1-32(2)23(29(42)40(32)50-52(45,46)47)13-25(41)28(24-17-51-31(36)37-24)38-49-33(3,30(43)44)27-10-7-20-12-19(6-9-26(20)48-27)21-5-8-22(39(4)16-21)11-18(14-34)15-35/h5-6,8-9,12,16-18,23,27H,7,10-11,13-15,34-35H2,1-4H3,(H3-,36,37,43,44,45,46,47)/p+1/b38-28-/t23-,27-,33+/m1/s1
• InChIKey: WJSRVLGJWIGYEZ-RDYNFDCWSA-O
• XLogP: 1.18
• TPSA: 263.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.87
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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 172975029) is (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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 C[n+]1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)ccc1CC(CN)CN.

What is the InChIKey of (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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 WJSRVLGJWIGYEZ-RDYNFDCWSA-O. The full InChI is InChI=1S/C33H41N7O10S2/c1-32(2)23(29(42)40(32)50-52(45,46)47)13-25(41)28(24-17-51-31(36)37-24)38-49-33(3,30(43)44)27-10-7-20-12-19(6-9-26(20)48-27)21-5-8-22(39(4)16-21)11-18(14-34)15-35/h5-6,8-9,12,16-18,23,27H,7,10-11,13-15,34-35H2,1-4H3,(H3-,36,37,43,44,45,46,47)/p+1/b38-28-/t23-,27-,33+/m1/s1.

What are the key properties of (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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 760.87 g/mol, XLogP of 1.18, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-6-[6-[3-amino-2-(aminomethyl)propyl]-1-methylpyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-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 172975029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).