(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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C39H45N9O12S2 — CID 131733745

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)oxycarbonylamino]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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 131733745) has the molecular formula C39H45N9O12S2 and a molecular weight of 895.97 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)oxycarbonylamino]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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 131733745
• Molecular Formula: C39H45N9O12S2
• Molecular Weight: 895.97 g/mol
• Exact Mass: 895.26
• 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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)NCc1cnn(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
• InChI: InChI=1S/C39H45N9O12S2/c1-37(2,3)58-35(52)40-19-25-20-41-47(45-25)21-27-29(32(50)48(27)62(54,55)56)43-31(49)28(26-22-61-34(42-26)44-36(53)59-38(4,5)6)46-60-39(17-18-39)33(51)57-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,22,27,29-30H,17-19,21H2,1-6H3,(H,40,52)(H,43,49)(H,42,44,53)(H,54,55,56)/b46-28+/t27-,29+/m1/s1
• InChIKey: NFYPOXVZZBDUSB-BABAUKNTSA-N
• XLogP: 3.89
• TPSA: 271.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.97
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)oxycarbonylamino]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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 131733745) 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)oxycarbonylamino]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)oxycarbonylamino]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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NCc1cnn(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.

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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is NFYPOXVZZBDUSB-BABAUKNTSA-N. The full InChI is InChI=1S/C39H45N9O12S2/c1-37(2,3)58-35(52)40-19-25-20-41-47(45-25)21-27-29(32(50)48(27)62(54,55)56)43-31(49)28(26-22-61-34(42-26)44-36(53)59-38(4,5)6)46-60-39(17-18-39)33(51)57-30(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,22,27,29-30H,17-19,21H2,1-6H3,(H,40,52)(H,43,49)(H,42,44,53)(H,54,55,56)/b46-28+/t27-,29+/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)oxycarbonylamino]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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 895.97 g/mol, XLogP of 3.89, 15 rotatable bonds, 4 hydrogen bond donors, and 17 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)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 131733745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).