3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid

C35H40ClN5O5S — CID 166705045

About 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid

3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid (PubChem CID 166705045) has the molecular formula C35H40ClN5O5S and a molecular weight of 678.26 g/mol. Its IUPAC name is 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid
• PubChem CID: 166705045
• Molecular Formula: C35H40ClN5O5S
• Molecular Weight: 678.26 g/mol
• Exact Mass: 677.24
• IUPAC Name: 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OC(C)(C)CCOC(C)(C)CC(=O)O)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C35H40ClN5O5S/c1-20-21(2)47-33-30(20)31(23-8-10-24(36)11-9-23)38-27(32-40-39-22(3)41(32)33)18-28(42)37-25-12-14-26(15-13-25)46-34(4,5)16-17-45-35(6,7)19-29(43)44/h8-15,27H,16-19H2,1-7H3,(H,37,42)(H,43,44)/t27-/m0/s1
• InChIKey: IGFFRJXWXBMREH-MHZLTWQESA-N
• XLogP: 7.65
• TPSA: 127.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.26
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid?

The IUPAC name of 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid (CID 166705045) is 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid.

What is the SMILES notation for 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid?

The canonical SMILES for 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OC(C)(C)CCOC(C)(C)CC(=O)O)cc1)c1nnc(C)n1-2.

What is the InChIKey of 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid?

The InChIKey is IGFFRJXWXBMREH-MHZLTWQESA-N. The full InChI is InChI=1S/C35H40ClN5O5S/c1-20-21(2)47-33-30(20)31(23-8-10-24(36)11-9-23)38-27(32-40-39-22(3)41(32)33)18-28(42)37-25-12-14-26(15-13-25)46-34(4,5)16-17-45-35(6,7)19-29(43)44/h8-15,27H,16-19H2,1-7H3,(H,37,42)(H,43,44)/t27-/m0/s1.

What are the key properties of 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid?

3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid has a molecular weight of 678.26 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]phenoxy]-3-methylbutoxy]-3-methylbutanoic acid is sourced from PubChem (CID 166705045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).