methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C35H37N5O6S — CID 153388413

About methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 153388413) has the molecular formula C35H37N5O6S and a molecular weight of 655.78 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 153388413
• Molecular Formula: C35H37N5O6S
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.25
• IUPAC Name: methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(OCCOCC(=O)OC(C)(C)C)c(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C35H37N5O6S/c1-20-21(2)47-34-31(20)32(37-27(17-29(41)43-7)33-39-38-22(3)40(33)34)24-10-8-23(9-11-24)25-12-13-28(26(16-25)18-36)45-15-14-44-19-30(42)46-35(4,5)6/h8-13,16,27H,14-15,17,19H2,1-7H3/t27-/m0/s1
• InChIKey: AHJVOAIDXKULNE-MHZLTWQESA-N
• XLogP: 5.99
• TPSA: 137.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 153388413) is methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(OCCOCC(=O)OC(C)(C)C)c(C#N)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is AHJVOAIDXKULNE-MHZLTWQESA-N. The full InChI is InChI=1S/C35H37N5O6S/c1-20-21(2)47-34-31(20)32(37-27(17-29(41)43-7)33-39-38-22(3)40(33)34)24-10-8-23(9-11-24)25-12-13-28(26(16-25)18-36)45-15-14-44-19-30(42)46-35(4,5)6/h8-13,16,27H,14-15,17,19H2,1-7H3/t27-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 655.78 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[3-cyano-4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 153388413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).