tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate

C41H57N8O14S2+ — CID 130419231

About tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate (PubChem CID 130419231) has the molecular formula C41H57N8O14S2+ and a molecular weight of 950.08 g/mol. Its IUPAC name is tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate
• PubChem CID: 130419231
• Molecular Formula: C41H57N8O14S2+
• Molecular Weight: 950.08 g/mol
• Exact Mass: 949.34
• IUPAC Name: tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate
• SMILES: C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)ccc2c1NCC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C41H56N8O14S2/c1-38(2,3)59-34(52)28(21-58-25-13-14-26-24(17-25)15-16-47(12)31(26)42-18-23-19-48(20-23)37(54)61-40(7,8)9)62-46-29(27-22-64-35(43-27)45-36(53)60-39(4,5)6)32(50)44-30-33(51)49(41(30,10)11)63-65(55,56)57/h13-17,22-23,28,30H,18-21H2,1-12H3,(H3,43,44,45,50,53,55,56,57)/p+1/b46-29-/t28-,30+/m0/s1
• InChIKey: AEIVDTMLLSKAPM-JBBFHFMSSA-O
• XLogP: 4.10
• TPSA: 266.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.08
LogP ≤ 5	4.10
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate (CID 130419231) is tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate is C[n+]1ccc2cc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)ccc2c1NCC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate?

The InChIKey is AEIVDTMLLSKAPM-JBBFHFMSSA-O. The full InChI is InChI=1S/C41H56N8O14S2/c1-38(2,3)59-34(52)28(21-58-25-13-14-26-24(17-25)15-16-47(12)31(26)42-18-23-19-48(20-23)37(54)61-40(7,8)9)62-46-29(27-22-64-35(43-27)45-36(53)60-39(4,5)6)32(50)44-30-33(51)49(41(30,10)11)63-65(55,56)57/h13-17,22-23,28,30H,18-21H2,1-12H3,(H3,43,44,45,50,53,55,56,57)/p+1/b46-29-/t28-,30+/m0/s1.

What are the key properties of tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 950.08 g/mol, XLogP of 4.10, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[6-[(2S)-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-methylisoquinolin-2-ium-1-yl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 130419231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).