2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

C36H46N6O8S — CID 167353208

About 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (PubChem CID 167353208) has the molecular formula C36H46N6O8S and a molecular weight of 722.87 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
• PubChem CID: 167353208
• Molecular Formula: C36H46N6O8S
• Molecular Weight: 722.87 g/mol
• Exact Mass: 722.31
• IUPAC Name: 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
• SMILES: Cc1ccc(OC(=O)OCCOCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(C)Cc4cccc(n4)CN3CC(=O)O)cc2)cc1
• InChI: InChI=1S/C36H46N6O8S/c1-26-6-12-32(13-7-26)50-36(47)49-19-18-48-17-14-37-35(51)39-28-10-8-27(9-11-28)20-31-23-41(24-33(43)44)16-15-40(2)21-29-4-3-5-30(38-29)22-42(31)25-34(45)46/h3-13,31H,14-25H2,1-2H3,(H,43,44)(H,45,46)(H2,37,39,51)
• InChIKey: SPLDUIQNYRGJMV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 166.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.87
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

The IUPAC name of 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (CID 167353208) is 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

What is the SMILES notation for 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

The canonical SMILES for 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is Cc1ccc(OC(=O)OCCOCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(C)Cc4cccc(n4)CN3CC(=O)O)cc2)cc1.

What is the InChIKey of 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

The InChIKey is SPLDUIQNYRGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O8S/c1-26-6-12-32(13-7-26)50-36(47)49-19-18-48-17-14-37-35(51)39-28-10-8-27(9-11-28)20-31-23-41(24-33(43)44)16-15-40(2)21-29-4-3-5-30(38-29)22-42(31)25-34(45)46/h3-13,31H,14-25H2,1-2H3,(H,43,44)(H,45,46)(H2,37,39,51).

What are the key properties of 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?

2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid has a molecular weight of 722.87 g/mol, XLogP of 3.24, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(carboxymethyl)-9-methyl-4-[[4-[2-[2-(4-methylphenoxy)carbonyloxyethoxy]ethylcarbamothioylamino]phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is sourced from PubChem (CID 167353208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).