(2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide

C32H44ClFN4O6S — CID 144917338

About (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide

(2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide (PubChem CID 144917338) has the molecular formula C32H44ClFN4O6S and a molecular weight of 667.24 g/mol. Its IUPAC name is (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide
• PubChem CID: 144917338
• Molecular Formula: C32H44ClFN4O6S
• Molecular Weight: 667.24 g/mol
• Exact Mass: 666.27
• IUPAC Name: (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide
• SMILES: COC(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(Cl)cc2)C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C32H44ClFN4O6S/c1-20-16-32(17-21(2)44-20,22-9-11-23(33)12-10-22)29(37-31(40)43-3)30(39)36-28-8-4-7-27(34)26(28)14-13-25-18-35-24-6-5-15-45(41,42)38(25)19-24/h4,7-12,20-21,24-25,29,31,35,37,40H,5-6,13-19H2,1-3H3,(H,36,39)/t20-,21+,24-,25+,29-,31?,32?/m1/s1
• InChIKey: LJTQYLZYYRDCAA-ZVFPRFIMSA-N
• XLogP: 3.52
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.24
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide?

The IUPAC name of (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide (CID 144917338) is (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide.

What is the SMILES notation for (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide?

The canonical SMILES for (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide is COC(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(Cl)cc2)C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide?

The InChIKey is LJTQYLZYYRDCAA-ZVFPRFIMSA-N. The full InChI is InChI=1S/C32H44ClFN4O6S/c1-20-16-32(17-21(2)44-20,22-9-11-23(33)12-10-22)29(37-31(40)43-3)30(39)36-28-8-4-7-27(34)26(28)14-13-25-18-35-24-6-5-15-45(41,42)38(25)19-24/h4,7-12,20-21,24-25,29,31,35,37,40H,5-6,13-19H2,1-3H3,(H,36,39)/t20-,21+,24-,25+,29-,31?,32?/m1/s1.

What are the key properties of (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide?

(2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide has a molecular weight of 667.24 g/mol, XLogP of 3.52, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-2-[[hydroxy(methoxy)methyl]amino]acetamide is sourced from PubChem (CID 144917338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).