N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide

C39H54F6N6O13S — CID 170358611

About N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide

N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide (PubChem CID 170358611) has the molecular formula C39H54F6N6O13S and a molecular weight of 960.94 g/mol. Its IUPAC name is N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide
• PubChem CID: 170358611
• Molecular Formula: C39H54F6N6O13S
• Molecular Weight: 960.94 g/mol
• Exact Mass: 960.34
• IUPAC Name: N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide
• SMILES: CC(=O)CSC(CC(=O)NCCOCCOC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O)C(=O)NCCOCCOC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C39H54F6N6O13S/c1-22(52)21-65-29(37(58)49-9-11-60-13-15-62-20-28-34(57)32(55)26(18-64-28)51-36-24(39(43,44)45)5-3-7-48-36)16-30(53)46-8-10-59-12-14-61-19-27-33(56)31(54)25(17-63-27)50-35-23(38(40,41)42)4-2-6-47-35/h2-7,25-29,31-34,54-57H,8-21H2,1H3,(H,46,53)(H,47,50)(H,48,51)(H,49,58)/t25-,26-,27+,28+,29?,31+,32+,33-,34-/m0/s1
• InChIKey: RJACLJIGADFRPB-MHSIAYCQSA-N
• XLogP: 0.40
• TPSA: 261.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.94
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide?

The IUPAC name of N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide (CID 170358611) is N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide?

The canonical SMILES for N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide is CC(=O)CSC(CC(=O)NCCOCCOC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O)C(=O)NCCOCCOC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O.

What is the InChIKey of N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide?

The InChIKey is RJACLJIGADFRPB-MHSIAYCQSA-N. The full InChI is InChI=1S/C39H54F6N6O13S/c1-22(52)21-65-29(37(58)49-9-11-60-13-15-62-20-28-34(57)32(55)26(18-64-28)51-36-24(39(43,44)45)5-3-7-48-36)16-30(53)46-8-10-59-12-14-61-19-27-33(56)31(54)25(17-63-27)50-35-23(38(40,41)42)4-2-6-47-35/h2-7,25-29,31-34,54-57H,8-21H2,1H3,(H,46,53)(H,47,50)(H,48,51)(H,49,58)/t25-,26-,27+,28+,29?,31+,32+,33-,34-/m0/s1.

What are the key properties of N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide?

N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide has a molecular weight of 960.94 g/mol, XLogP of 0.40, 26 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxan-2-yl]methoxy]ethoxy]ethyl]-2-(2-oxopropylsulfanyl)butanediamide is sourced from PubChem (CID 170358611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).