[2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C37H40N4O7S3 — CID 25135201

About [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 25135201) has the molecular formula C37H40N4O7S3 and a molecular weight of 748.95 g/mol. Its IUPAC name is [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 25135201
• Molecular Formula: C37H40N4O7S3
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.21
• IUPAC Name: [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CN(CCNC(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
• InChI: InChI=1S/C37H40N4O7S3/c1-41(26-18-23-10-11-24(26)32(23)48-35(45)37(47,29-4-2-16-49-29)30-5-3-17-50-30)15-14-39-34(44)22-8-6-21(7-9-22)19-38-20-28(43)25-12-13-27(42)31-33(25)51-36(46)40-31/h2-9,12-13,16-17,23-24,26,28,32,38,42-43,47H,10-11,14-15,18-20H2,1H3,(H,39,44)(H,40,46)/t23?,24?,26?,28-,32?/m0/s1
• InChIKey: KSEKSMWOJJLQPT-BPUNYWNUSA-N
• XLogP: 4.55
• TPSA: 164.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 25135201) is [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCNC(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.

What is the InChIKey of [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is KSEKSMWOJJLQPT-BPUNYWNUSA-N. The full InChI is InChI=1S/C37H40N4O7S3/c1-41(26-18-23-10-11-24(26)32(23)48-35(45)37(47,29-4-2-16-49-29)30-5-3-17-50-30)15-14-39-34(44)22-8-6-21(7-9-22)19-38-20-28(43)25-12-13-27(42)31-33(25)51-36(46)40-31/h2-9,12-13,16-17,23-24,26,28,32,38,42-43,47H,10-11,14-15,18-20H2,1H3,(H,39,44)(H,40,46)/t23?,24?,26?,28-,32?/m0/s1.

What are the key properties of [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 748.95 g/mol, XLogP of 4.55, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzoyl]amino]ethyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 25135201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).