(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate

C28H30F3N3O5S — CID 70311825

About (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate

(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate (PubChem CID 70311825) has the molecular formula C28H30F3N3O5S and a molecular weight of 577.63 g/mol. Its IUPAC name is (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate
• PubChem CID: 70311825
• Molecular Formula: C28H30F3N3O5S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.19
• IUPAC Name: (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate
• SMILES: NC(Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCNC(=O)OCC1=Cc2ccccc2S1(=O)=O
• InChI: InChI=1S/C28H30F3N3O5S/c29-22-14-24(31)23(30)12-17(22)13-25(32)18-9-19-5-6-20(10-18)34(19)27(35)7-8-33-28(36)39-15-21-11-16-3-1-2-4-26(16)40(21,37)38/h1-4,11-12,14,18-20,25H,5-10,13,15,32H2,(H,33,36)/t18?,19-,20+,25?
• InChIKey: ACTHGKSPDGULDN-IFKGAMTLSA-N
• XLogP: 3.69
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate?

The IUPAC name of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate (CID 70311825) is (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate?

The canonical SMILES for (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate is NC(Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CCNC(=O)OCC1=Cc2ccccc2S1(=O)=O.

What is the InChIKey of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate?

The InChIKey is ACTHGKSPDGULDN-IFKGAMTLSA-N. The full InChI is InChI=1S/C28H30F3N3O5S/c29-22-14-24(31)23(30)12-17(22)13-25(32)18-9-19-5-6-20(10-18)34(19)27(35)7-8-33-28(36)39-15-21-11-16-3-1-2-4-26(16)40(21,37)38/h1-4,11-12,14,18-20,25H,5-10,13,15,32H2,(H,33,36)/t18?,19-,20+,25?.

What are the key properties of (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate?

(1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate has a molecular weight of 577.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxo-1-benzothiophen-2-yl)methyl N-[3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 70311825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).