bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

C96H78Br4F12N16O9S4 — CID 159123260

About bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid

bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (PubChem CID 159123260) has the molecular formula C96H78Br4F12N16O9S4 and a molecular weight of 2275.64 g/mol. Its IUPAC name is bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.

Molecular Properties

• Compound Name: bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
• PubChem CID: 159123260
• Molecular Formula: C96H78Br4F12N16O9S4
• Molecular Weight: 2275.64 g/mol
• Exact Mass: 2270.16
• IUPAC Name: bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
• SMILES: NC[C@H](Cc1ccc(F)c(F)c1F)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.NC[C@H](Cc1ccc(F)c(F)c1F)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.N[C@@H](Cc1ccc(F)c(F)c1F)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(F)c(F)c1F)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.O=C(O)c1cc2c(s1)CCCn1ncc(Br)c1-2
• InChI: InChI=1S/C28H20BrF3N4O3S.2C20H18BrF3N4OS.C17H13F3N2O2.C11H9BrN2O2S/c29-19-12-33-36-9-3-6-21-18(25(19)36)11-22(40-21)26(37)34-15(10-14-7-8-20(30)24(32)23(14)31)13-35-27(38)16-4-1-2-5-17(16)28(35)39;2*21-13-9-26-28-5-1-2-15-12(19(13)28)7-16(30-15)20(29)27-11(8-25)6-10-3-4-14(22)18(24)17(10)23;18-13-6-5-9(14(19)15(13)20)7-10(21)8-22-16(23)11-3-1-2-4-12(11)17(22)24;12-7-5-13-14-3-1-2-8-6(10(7)14)4-9(17-8)11(15)16/h1-2,4-5,7-8,11-12,15H,3,6,9-10,13H2,(H,34,37);2*3-4,7,9,11H,1-2,5-6,8,25H2,(H,27,29);1-6,10H,7-8,21H2;4-5H,1-3H2,(H,15,16)/t15-;2*11-;10-;/m0000./s1
• InChIKey: KFYRAQZPZRWRHB-PDKUZMSLSA-N
• XLogP: 18.74
• TPSA: 348.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.64
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

The IUPAC name of bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid (CID 159123260) is bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid.

What is the SMILES notation for bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

The canonical SMILES for bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is NC[C@H](Cc1ccc(F)c(F)c1F)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.NC[C@H](Cc1ccc(F)c(F)c1F)NC(=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.N[C@@H](Cc1ccc(F)c(F)c1F)CN1C(=O)c2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(F)c(F)c1F)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Br)c1-2.O=C(O)c1cc2c(s1)CCCn1ncc(Br)c1-2.

What is the InChIKey of bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

The InChIKey is KFYRAQZPZRWRHB-PDKUZMSLSA-N. The full InChI is InChI=1S/C28H20BrF3N4O3S.2C20H18BrF3N4OS.C17H13F3N2O2.C11H9BrN2O2S/c29-19-12-33-36-9-3-6-21-18(25(19)36)11-22(40-21)26(37)34-15(10-14-7-8-20(30)24(32)23(14)31)13-35-27(38)16-4-1-2-5-17(16)28(35)39;2*21-13-9-26-28-5-1-2-15-12(19(13)28)7-16(30-15)20(29)27-11(8-25)6-10-3-4-14(22)18(24)17(10)23;18-13-6-5-9(14(19)15(13)20)7-10(21)8-22-16(23)11-3-1-2-4-12(11)17(22)24;12-7-5-13-14-3-1-2-8-6(10(7)14)4-9(17-8)11(15)16/h1-2,4-5,7-8,11-12,15H,3,6,9-10,13H2,(H,34,37);2*3-4,7,9,11H,1-2,5-6,8,25H2,(H,27,29);1-6,10H,7-8,21H2;4-5H,1-3H2,(H,15,16)/t15-;2*11-;10-;/m0000./s1.

What are the key properties of bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid?

bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid has a molecular weight of 2275.64 g/mol, XLogP of 18.74, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid is sourced from PubChem (CID 159123260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).