3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid

C52H77F6N9O23 — CID 167221981

About 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid

3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid (PubChem CID 167221981) has the molecular formula C52H77F6N9O23 and a molecular weight of 1310.22 g/mol. Its IUPAC name is 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid
• PubChem CID: 167221981
• Molecular Formula: C52H77F6N9O23
• Molecular Weight: 1310.22 g/mol
• Exact Mass: 1309.50
• IUPAC Name: 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C52H77F6N9O23/c53-51(54,55)33-22-59-24-35(64-33)66-41-43(73)45(75)49(30-87-47(41)89-49)28-85-19-17-81-15-13-79-11-9-77-7-3-61-37(68)1-5-83-26-32(63-39(70)21-40(71)72)27-84-6-2-38(69)62-4-8-78-10-12-80-14-16-82-18-20-86-29-50-31-88-48(90-50)42(44(74)46(50)76)67-36-25-60-23-34(65-36)52(56,57)58/h22-25,32,41-48,73-76H,1-21,26-31H2,(H,61,68)(H,62,69)(H,63,70)(H,64,66)(H,65,67)(H,71,72)/t41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
• InChIKey: JIAROISRLAGRJX-FIJCOMFBSA-N
• XLogP: -2.60
• TPSA: 410.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.22
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid?

The IUPAC name of 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid (CID 167221981) is 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid?

The canonical SMILES for 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.

What is the InChIKey of 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid?

The InChIKey is JIAROISRLAGRJX-FIJCOMFBSA-N. The full InChI is InChI=1S/C52H77F6N9O23/c53-51(54,55)33-22-59-24-35(64-33)66-41-43(73)45(75)49(30-87-47(41)89-49)28-85-19-17-81-15-13-79-11-9-77-7-3-61-37(68)1-5-83-26-32(63-39(70)21-40(71)72)27-84-6-2-38(69)62-4-8-78-10-12-80-14-16-82-18-20-86-29-50-31-88-48(90-50)42(44(74)46(50)76)67-36-25-60-23-34(65-36)52(56,57)58/h22-25,32,41-48,73-76H,1-21,26-31H2,(H,61,68)(H,62,69)(H,63,70)(H,64,66)(H,65,67)(H,71,72)/t41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1.

What are the key properties of 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid?

3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid has a molecular weight of 1310.22 g/mol, XLogP of -2.60, 45 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid is sourced from PubChem (CID 167221981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).