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

C31H33N5O5S — CID 166731148

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

2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 166731148) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• PubChem CID: 166731148
• Molecular Formula: C31H33N5O5S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.22
• IUPAC Name: 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Nc3cccc(OCC(=O)OC(C)(C)C)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C31H33N5O5S/c1-17-18(2)42-30-27(17)28(33-24(15-25(37)38)29-35-34-19(3)36(29)30)20-10-12-21(13-11-20)32-22-8-7-9-23(14-22)40-16-26(39)41-31(4,5)6/h7-14,24,32H,15-16H2,1-6H3,(H,37,38)/t24-/m0/s1
• InChIKey: OCCADUZLTDOORM-DEOSSOPVSA-N
• XLogP: 6.08
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 166731148) is 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

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

The canonical SMILES for 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(Nc3cccc(OCC(=O)OC(C)(C)C)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

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

The InChIKey is OCCADUZLTDOORM-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-17-18(2)42-30-27(17)28(33-24(15-25(37)38)29-35-34-19(3)36(29)30)20-10-12-21(13-11-20)32-22-8-7-9-23(14-22)40-16-26(39)41-31(4,5)6/h7-14,24,32H,15-16H2,1-6H3,(H,37,38)/t24-/m0/s1.

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

2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 587.70 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 166731148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).