(2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid

C39H54N8O15S2 — CID 89255929

About (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 89255929) has the molecular formula C39H54N8O15S2 and a molecular weight of 939.04 g/mol. Its IUPAC name is (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 89255929
• Molecular Formula: C39H54N8O15S2
• Molecular Weight: 939.04 g/mol
• Exact Mass: 938.32
• IUPAC Name: (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CCCCOc1cc(-c2cc(C(=O)NC[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N3S(=O)(=O)O)on2)[n+]([O-])cc1OCCCC
• InChI: InChI=1S/C39H54N8O15S2/c1-11-13-15-57-26-18-24(46(53)20-28(26)58-16-14-12-2)22-17-27(61-44-22)31(48)40-19-25-30(33(50)47(25)64(54,55)56)42-32(49)29(45-62-39(9,10)34(51)59-37(3,4)5)23-21-63-35(41-23)43-36(52)60-38(6,7)8/h17-18,20-21,25,30H,11-16,19H2,1-10H3,(H,40,48)(H,42,49)(H,41,43,52)(H,54,55,56)/b45-29-/t25-,30+/m1/s1
• InChIKey: HCEYXHUYKMCIPY-WMXSFZANSA-N
• XLogP: 3.91
• TPSA: 303.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.04
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 89255929) is (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid is CCCCOc1cc(-c2cc(C(=O)NC[C@@H]3[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N3S(=O)(=O)O)on2)[n+]([O-])cc1OCCCC.

What is the InChIKey of (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is HCEYXHUYKMCIPY-WMXSFZANSA-N. The full InChI is InChI=1S/C39H54N8O15S2/c1-11-13-15-57-26-18-24(46(53)20-28(26)58-16-14-12-2)22-17-27(61-44-22)31(48)40-19-25-30(33(50)47(25)64(54,55)56)42-32(49)29(45-62-39(9,10)34(51)59-37(3,4)5)23-21-63-35(41-23)43-36(52)60-38(6,7)8/h17-18,20-21,25,30H,11-16,19H2,1-10H3,(H,40,48)(H,42,49)(H,41,43,52)(H,54,55,56)/b45-29-/t25-,30+/m1/s1.

What are the key properties of (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 939.04 g/mol, XLogP of 3.91, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[[3-(4,5-dibutoxy-1-oxidopyridin-1-ium-2-yl)-1,2-oxazole-5-carbonyl]amino]methyl]-3-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 89255929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).