(2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C30H38N9O11S2+ — CID 170382055

About (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 170382055) has the molecular formula C30H38N9O11S2+ and a molecular weight of 764.82 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 170382055
• Molecular Formula: C30H38N9O11S2+
• Molecular Weight: 764.82 g/mol
• Exact Mass: 764.21
• IUPAC Name: (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(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)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cnc1NC[C@@H](O)CN
• InChI: InChI=1S/C30H37N9O11S2/c1-29(2)23(25(42)39(29)50-52(45,46)47)36-24(41)22(19-14-51-27(32)35-19)37-49-30(3,26(43)44)21-8-6-16-9-15(5-7-20(16)48-21)17-11-33-28(38(4)13-17)34-12-18(40)10-31/h5,7,9,11,13-14,18,21,23,40H,6,8,10,12,31H2,1-4H3,(H5,32,35,36,41,43,44,45,46,47)/p+1/b37-22-/t18-,21+,23?,30-/m0/s1
• InChIKey: KXOWJVKBNAJBJF-PMHZCENMSA-O
• XLogP: -0.86
• TPSA: 295.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.82
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	7
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': '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-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 170382055) is (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(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)NC2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)O3)cnc1NC[C@@H](O)CN.

What is the InChIKey of (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is KXOWJVKBNAJBJF-PMHZCENMSA-O. The full InChI is InChI=1S/C30H37N9O11S2/c1-29(2)23(25(42)39(29)50-52(45,46)47)36-24(41)22(19-14-51-27(32)35-19)37-49-30(3,26(43)44)21-8-6-16-9-15(5-7-20(16)48-21)17-11-33-28(38(4)13-17)34-12-18(40)10-31/h5,7,9,11,13-14,18,21,23,40H,6,8,10,12,31H2,1-4H3,(H5,32,35,36,41,43,44,45,46,47)/p+1/b37-22-/t18-,21+,23?,30-/m0/s1.

What are the key properties of (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 764.82 g/mol, XLogP of -0.86, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-6-[2-[[(2S)-3-amino-2-hydroxypropyl]amino]-1-methylpyrimidin-1-ium-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 170382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).