(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C47H60N10O14S2 — CID 131733799

About (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 131733799) has the molecular formula C47H60N10O14S2 and a molecular weight of 1053.19 g/mol. Its IUPAC name is (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 131733799
• Molecular Formula: C47H60N10O14S2
• Molecular Weight: 1053.19 g/mol
• Exact Mass: 1052.37
• IUPAC Name: (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)NCCCN(Cc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H60N10O14S2/c1-44(2,3)68-41(61)48-23-16-24-55(43(63)70-46(7,8)9)26-31-25-49-56(53-31)27-33-35(38(59)57(33)73(64,65)66)51-37(58)34(32-28-72-40(50-32)52-42(62)69-45(4,5)6)54-71-47(21-22-47)39(60)67-36(29-17-12-10-13-18-29)30-19-14-11-15-20-30/h10-15,17-20,25,28,33,35-36H,16,21-24,26-27H2,1-9H3,(H,48,61)(H,51,58)(H,50,52,62)(H,64,65,66)/b54-34+/t33-,35+/m1/s1
• InChIKey: ZQNXPDGMCCMULV-ZFYMRFTFSA-N
• XLogP: 5.52
• TPSA: 301.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.19
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 131733799) is (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NCCCN(Cc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)n1)C(=O)OC(C)(C)C.

What is the InChIKey of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZQNXPDGMCCMULV-ZFYMRFTFSA-N. The full InChI is InChI=1S/C47H60N10O14S2/c1-44(2,3)68-41(61)48-23-16-24-55(43(63)70-46(7,8)9)26-31-25-49-56(53-31)27-33-35(38(59)57(33)73(64,65)66)51-37(58)34(32-28-72-40(50-32)52-42(62)69-45(4,5)6)54-71-47(21-22-47)39(60)67-36(29-17-12-10-13-18-29)30-19-14-11-15-20-30/h10-15,17-20,25,28,33,35-36H,16,21-24,26-27H2,1-9H3,(H,48,61)(H,51,58)(H,50,52,62)(H,64,65,66)/b54-34+/t33-,35+/m1/s1.

What are the key properties of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 1053.19 g/mol, XLogP of 5.52, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 131733799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).