N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide

C36H40ClN7O2S — CID 168938545

About N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide (PubChem CID 168938545) has the molecular formula C36H40ClN7O2S and a molecular weight of 670.28 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide.

Molecular Properties

• Compound Name: N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide
• PubChem CID: 168938545
• Molecular Formula: C36H40ClN7O2S
• Molecular Weight: 670.28 g/mol
• Exact Mass: 669.27
• IUPAC Name: N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCC(=O)Nc1cccc(C#CCN)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C36H40ClN7O2S/c1-23-24(2)47-36-33(23)34(27-15-17-28(37)18-16-27)41-30(35-43-42-25(3)44(35)36)22-32(46)39-20-8-6-4-5-7-14-31(45)40-29-13-9-11-26(21-29)12-10-19-38/h9,11,13,15-18,21,30H,4-8,14,19-20,22,38H2,1-3H3,(H,39,46)(H,40,45)/t30-/m0/s1
• InChIKey: QVQGHQBSZFOYQM-PMERELPUSA-N
• XLogP: 6.60
• TPSA: 127.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.28
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide?

The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide (CID 168938545) is N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide.

What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide?

The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCC(=O)Nc1cccc(C#CCN)c1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide?

The InChIKey is QVQGHQBSZFOYQM-PMERELPUSA-N. The full InChI is InChI=1S/C36H40ClN7O2S/c1-23-24(2)47-36-33(23)34(27-15-17-28(37)18-16-27)41-30(35-43-42-25(3)44(35)36)22-32(46)39-20-8-6-4-5-7-14-31(45)40-29-13-9-11-26(21-29)12-10-19-38/h9,11,13,15-18,21,30H,4-8,14,19-20,22,38H2,1-3H3,(H,39,46)(H,40,45)/t30-/m0/s1.

What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide?

N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide has a molecular weight of 670.28 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-8-[[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]octanamide is sourced from PubChem (CID 168938545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).