methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate

C33H38ClFN4O6S — CID 147630186

About methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate

methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate (PubChem CID 147630186) has the molecular formula C33H38ClFN4O6S and a molecular weight of 673.21 g/mol. Its IUPAC name is methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate
• PubChem CID: 147630186
• Molecular Formula: C33H38ClFN4O6S
• Molecular Weight: 673.21 g/mol
• Exact Mass: 672.22
• IUPAC Name: methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccc(OC)nc1
• InChI: InChI=1S/C33H38ClFN4O6S/c1-44-30-15-10-22(18-37-30)32(21-8-11-23(34)12-9-21)27(17-31(40)45-2)33(41)38-29-7-3-6-28(35)26(29)14-13-25-19-36-24-5-4-16-46(42,43)39(25)20-24/h3,6-12,15,18,24-25,27,32,36H,4-5,13-14,16-17,19-20H2,1-2H3,(H,38,41)/t24?,25?,27-,32-/m0/s1
• InChIKey: GFOGFSGQEPFGBA-PTUORSKYSA-N
• XLogP: 4.53
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.21
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate?

The IUPAC name of methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate (CID 147630186) is methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate is COC(=O)C[C@H](C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1ccc(OC)nc1.

What is the InChIKey of methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate?

The InChIKey is GFOGFSGQEPFGBA-PTUORSKYSA-N. The full InChI is InChI=1S/C33H38ClFN4O6S/c1-44-30-15-10-22(18-37-30)32(21-8-11-23(34)12-9-21)27(17-31(40)45-2)33(41)38-29-7-3-6-28(35)26(29)14-13-25-19-36-24-5-4-16-46(42,43)39(25)20-24/h3,6-12,15,18,24-25,27,32,36H,4-5,13-14,16-17,19-20H2,1-2H3,(H,38,41)/t24?,25?,27-,32-/m0/s1.

What are the key properties of methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate?

methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate has a molecular weight of 673.21 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate is sourced from PubChem (CID 147630186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).