tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate

C34H49N9O12S2 — CID 172927935

About tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate (PubChem CID 172927935) has the molecular formula C34H49N9O12S2 and a molecular weight of 839.95 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate
• PubChem CID: 172927935
• Molecular Formula: C34H49N9O12S2
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.29
• IUPAC Name: tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC/N=C(\N)N1Cc2ccc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nsc(NC(=O)OC(C)(C)C)n3)cc2C1
• InChI: InChI=1S/C34H49N9O12S2/c1-32(2,3)53-30(46)37-13-9-12-36-28(35)42-18-20-10-11-22(16-21(20)19-42)51-14-15-52-40-25(26-38-29(56-41-26)39-31(47)54-33(4,5)6)24(44)17-23-27(45)43(34(23,7)8)55-57(48,49)50/h10-11,16,23H,9,12-15,17-19H2,1-8H3,(H2,35,36)(H,37,46)(H,48,49,50)(H,38,39,41,47)/b40-25+/t23-/m1/s1
• InChIKey: PZLLBYDXRRNHOV-BLPQWONISA-N
• XLogP: 3.16
• TPSA: 275.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate (CID 172927935) is tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C(\N)N1Cc2ccc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3nsc(NC(=O)OC(C)(C)C)n3)cc2C1.

What is the InChIKey of tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate?

The InChIKey is PZLLBYDXRRNHOV-BLPQWONISA-N. The full InChI is InChI=1S/C34H49N9O12S2/c1-32(2,3)53-30(46)37-13-9-12-36-28(35)42-18-20-10-11-22(16-21(20)19-42)51-14-15-52-40-25(26-38-29(56-41-26)39-31(47)54-33(4,5)6)24(44)17-23-27(45)43(34(23,7)8)55-57(48,49)50/h10-11,16,23H,9,12-15,17-19H2,1-8H3,(H2,35,36)(H,37,46)(H,48,49,50)(H,38,39,41,47)/b40-25+/t23-/m1/s1.

What are the key properties of tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate?

tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate has a molecular weight of 839.95 g/mol, XLogP of 3.16, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 172927935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).