9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid

C32H39ClF4N4O6S — CID 126664701

About 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid

9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (PubChem CID 126664701) has the molecular formula C32H39ClF4N4O6S and a molecular weight of 719.20 g/mol. Its IUPAC name is 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.

Molecular Properties

• Compound Name: 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
• PubChem CID: 126664701
• Molecular Formula: C32H39ClF4N4O6S
• Molecular Weight: 719.20 g/mol
• Exact Mass: 718.22
• IUPAC Name: 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
• SMILES: N[C@H](C(=O)Nc1cccc(F)c1CCC1CN(C(=O)O)C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1
• InChI: InChI=1S/C32H39ClF4N4O6S/c33-21-8-6-19(7-9-21)28(20-12-13-47-24(15-20)16-32(35,36)37)29(38)30(42)39-27-5-1-4-26(34)25(27)11-10-23-17-40(31(43)44)22-3-2-14-48(45,46)41(23)18-22/h1,4-9,20,22-24,28-29H,2-3,10-18,38H2,(H,39,42)(H,43,44)/t20-,22?,23?,24+,28-,29-/m0/s1
• InChIKey: CMGJFHHYMYYZTN-WMKNTIRWSA-N
• XLogP: 5.37
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.20
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?

The IUPAC name of 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid (CID 126664701) is 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid.

What is the SMILES notation for 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?

The canonical SMILES for 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is N[C@H](C(=O)Nc1cccc(F)c1CCC1CN(C(=O)O)C2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)[C@H]1CCO[C@@H](CC(F)(F)F)C1.

What is the InChIKey of 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?

The InChIKey is CMGJFHHYMYYZTN-WMKNTIRWSA-N. The full InChI is InChI=1S/C32H39ClF4N4O6S/c33-21-8-6-19(7-9-21)28(20-12-13-47-24(15-20)16-32(35,36)37)29(38)30(42)39-27-5-1-4-26(34)25(27)11-10-23-17-40(31(43)44)22-3-2-14-48(45,46)41(23)18-22/h1,4-9,20,22-24,28-29H,2-3,10-18,38H2,(H,39,42)(H,43,44)/t20-,22?,23?,24+,28-,29-/m0/s1.

What are the key properties of 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid?

9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid has a molecular weight of 719.20 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid is sourced from PubChem (CID 126664701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).