methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate

C34H46ClFN4O6S — CID 126681107

About methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate

methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate (PubChem CID 126681107) has the molecular formula C34H46ClFN4O6S and a molecular weight of 693.28 g/mol. Its IUPAC name is methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate
• PubChem CID: 126681107
• Molecular Formula: C34H46ClFN4O6S
• Molecular Weight: 693.28 g/mol
• Exact Mass: 692.28
• IUPAC Name: methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOC(C(C)C)C1
• InChI: InChI=1S/C34H46ClFN4O6S/c1-21(2)30-18-23(15-16-46-30)31(22-9-11-24(35)12-10-22)32(39-34(42)45-3)33(41)38-29-8-4-7-28(36)27(29)14-13-26-19-37-25-6-5-17-47(43,44)40(26)20-25/h4,7-12,21,23,25-26,30-32,37H,5-6,13-20H2,1-3H3,(H,38,41)(H,39,42)/t23?,25?,26?,30?,31-,32-/m0/s1
• InChIKey: ZRTKBICOYSVDJB-RBXJSZKISA-N
• XLogP: 5.08
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.28
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate?

The IUPAC name of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate (CID 126681107) is methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOC(C(C)C)C1.

What is the InChIKey of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate?

The InChIKey is ZRTKBICOYSVDJB-RBXJSZKISA-N. The full InChI is InChI=1S/C34H46ClFN4O6S/c1-21(2)30-18-23(15-16-46-30)31(22-9-11-24(35)12-10-22)32(39-34(42)45-3)33(41)38-29-8-4-7-28(36)27(29)14-13-26-19-37-25-6-5-17-47(43,44)40(26)20-25/h4,7-12,21,23,25-26,30-32,37H,5-6,13-20H2,1-3H3,(H,38,41)(H,39,42)/t23?,25?,26?,30?,31-,32-/m0/s1.

What are the key properties of methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate?

methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate has a molecular weight of 693.28 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-oxo-1-(2-propan-2-yloxan-4-yl)propan-2-yl]carbamate is sourced from PubChem (CID 126681107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).