tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate

C34H39ClN6O5S — CID 168737284

About tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate (PubChem CID 168737284) has the molecular formula C34H39ClN6O5S and a molecular weight of 679.24 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate
• PubChem CID: 168737284
• Molecular Formula: C34H39ClN6O5S
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.24
• IUPAC Name: tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(OCCOCCNC(=O)OC(C)(C)C)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C34H39ClN6O5S/c1-20-21(2)47-32-29(20)30(23-10-12-24(35)13-11-23)38-27(31-40-39-22(3)41(31)32)19-28(42)37-25-8-7-9-26(18-25)45-17-16-44-15-14-36-33(43)46-34(4,5)6/h7-13,18,27H,14-17,19H2,1-6H3,(H,36,43)(H,37,42)/t27-/m0/s1
• InChIKey: DJAVGCPLILPQMS-MHZLTWQESA-N
• XLogP: 6.75
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate (CID 168737284) is tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1cccc(OCCOCCNC(=O)OC(C)(C)C)c1)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate?

The InChIKey is DJAVGCPLILPQMS-MHZLTWQESA-N. The full InChI is InChI=1S/C34H39ClN6O5S/c1-20-21(2)47-32-29(20)30(23-10-12-24(35)13-11-23)38-27(31-40-39-22(3)41(31)32)19-28(42)37-25-8-7-9-26(18-25)45-17-16-44-15-14-36-33(43)46-34(4,5)6/h7-13,18,27H,14-17,19H2,1-6H3,(H,36,43)(H,37,42)/t27-/m0/s1.

What are the key properties of tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate has a molecular weight of 679.24 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3-[[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]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168737284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).