methyl 2-bromo-4-[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]propylcarbamoyl]benzoate

C31H30BrClN6O4S — CID 168938643

About methyl 2-bromo-4-[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]propylcarbamoyl]benzoate

methyl 2-bromo-4-[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]propylcarbamoyl]benzoate (PubChem CID 168938643) has the molecular formula C31H30BrClN6O4S and a molecular weight of 698.04 g/mol. Its IUPAC name is methyl 2-bromo-4-[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]propylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-bromo-4-[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]propylcarbamoyl]benzoate
• PubChem CID: 168938643
• Molecular Formula: C31H30BrClN6O4S
• Molecular Weight: 698.04 g/mol
• Exact Mass: 696.09
• IUPAC Name: methyl 2-bromo-4-[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]propylcarbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)NCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1Br
• InChI: InChI=1S/C31H30BrClN6O4S/c1-16-17(2)44-30-26(16)27(19-6-9-21(33)10-7-19)36-24(28-38-37-18(3)39(28)30)15-25(40)34-12-5-13-35-29(41)20-8-11-22(23(32)14-20)31(42)43-4/h6-11,14,24H,5,12-13,15H2,1-4H3,(H,34,40)(H,35,41)/t24-/m0/s1
• InChIKey: HJHFJRZSIQVTGO-DEOSSOPVSA-N
• XLogP: 5.68
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.04
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[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]propylcarbamoyl]benzoate?

The IUPAC name of methyl 2-bromo-4-[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]propylcarbamoyl]benzoate (CID 168938643) is methyl 2-bromo-4-[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]propylcarbamoyl]benzoate.

What is the SMILES notation for methyl 2-bromo-4-[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]propylcarbamoyl]benzoate?

The canonical SMILES for methyl 2-bromo-4-[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]propylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1Br.

What is the InChIKey of methyl 2-bromo-4-[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]propylcarbamoyl]benzoate?

The InChIKey is HJHFJRZSIQVTGO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30BrClN6O4S/c1-16-17(2)44-30-26(16)27(19-6-9-21(33)10-7-19)36-24(28-38-37-18(3)39(28)30)15-25(40)34-12-5-13-35-29(41)20-8-11-22(23(32)14-20)31(42)43-4/h6-11,14,24H,5,12-13,15H2,1-4H3,(H,34,40)(H,35,41)/t24-/m0/s1.

What are the key properties of methyl 2-bromo-4-[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]propylcarbamoyl]benzoate?

methyl 2-bromo-4-[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]propylcarbamoyl]benzoate has a molecular weight of 698.04 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-bromo-4-[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]propylcarbamoyl]benzoate is sourced from PubChem (CID 168938643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).