methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate

C34H30BrN5O3S — CID 156821893

About methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate

methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate (PubChem CID 156821893) has the molecular formula C34H30BrN5O3S and a molecular weight of 668.62 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate
• PubChem CID: 156821893
• Molecular Formula: C34H30BrN5O3S
• Molecular Weight: 668.62 g/mol
• Exact Mass: 667.13
• IUPAC Name: methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)NCc4ccc(Br)cc4)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C34H30BrN5O3S/c1-19-20(2)44-34-30(19)31(37-28(17-29(41)43-4)32-39-38-21(3)40(32)34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)33(42)36-18-22-5-15-27(35)16-6-22/h5-16,28H,17-18H2,1-4H3,(H,36,42)/t28-/m0/s1
• InChIKey: OAIHJRQQMCIBGO-NDEPHWFRSA-N
• XLogP: 7.07
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate (CID 156821893) is methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)NCc4ccc(Br)cc4)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate?

The InChIKey is OAIHJRQQMCIBGO-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30BrN5O3S/c1-19-20(2)44-34-30(19)31(37-28(17-29(41)43-4)32-39-38-21(3)40(32)34)25-11-7-23(8-12-25)24-9-13-26(14-10-24)33(42)36-18-22-5-15-27(35)16-6-22/h5-16,28H,17-18H2,1-4H3,(H,36,42)/t28-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate?

methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate has a molecular weight of 668.62 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[4-[(4-bromophenyl)methylcarbamoyl]phenyl]phenyl]-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]acetate is sourced from PubChem (CID 156821893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).