tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate

C52H60N8O10S2 — CID 172959463

About tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 172959463) has the molecular formula C52H60N8O10S2 and a molecular weight of 1021.23 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 172959463
• Molecular Formula: C52H60N8O10S2
• Molecular Weight: 1021.23 g/mol
• Exact Mass: 1020.39
• IUPAC Name: tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate
• SMILES: [H]/N=C(/N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)ccc2C1)N1CCC(CNC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C52H60N8O10S2/c1-50(2,3)69-49(63)54-31-35-23-25-58(32-35)47(53)59-26-24-36-29-41(22-21-37(36)33-59)67-27-28-68-57-45(44(61)30-42-46(62)60(51(42,4)5)70-72(64,65)66)43-34-71-48(55-43)56-52(38-15-9-6-10-16-38,39-17-11-7-12-18-39)40-19-13-8-14-20-40/h6-22,29,34-35,42,53H,23-28,30-33H2,1-5H3,(H,54,63)(H,55,56)(H,64,65,66)/b53-47+,57-45-/t35?,42-/m1/s1
• InChIKey: WMZVSCCPIHFZIZ-NMCXZYPRSA-N
• XLogP: 7.42
• TPSA: 225.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.23
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate (CID 172959463) is tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate is [H]/N=C(/N1CCc2cc(OCCO/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)ccc2C1)N1CCC(CNC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate?

The InChIKey is WMZVSCCPIHFZIZ-NMCXZYPRSA-N. The full InChI is InChI=1S/C52H60N8O10S2/c1-50(2,3)69-49(63)54-31-35-23-25-58(32-35)47(53)59-26-24-36-29-41(22-21-37(36)33-59)67-27-28-68-57-45(44(61)30-42-46(62)60(51(42,4)5)70-72(64,65)66)43-34-71-48(55-43)56-52(38-15-9-6-10-16-38,39-17-11-7-12-18-39)40-19-13-8-14-20-40/h6-22,29,34-35,42,53H,23-28,30-33H2,1-5H3,(H,54,63)(H,55,56)(H,64,65,66)/b53-47+,57-45-/t35?,42-/m1/s1.

What are the key properties of tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 1021.23 g/mol, XLogP of 7.42, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 172959463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).