(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate

C75H118F5N13O29 — CID 169018954

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 169018954) has the molecular formula C75H118F5N13O29 and a molecular weight of 1760.82 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 169018954
• Molecular Formula: C75H118F5N13O29
• Molecular Weight: 1760.82 g/mol
• Exact Mass: 1759.81
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COCCc2cn(CCOCCOCCOCC(COCCOCCOCCn3cc(CCOC[C@H]4C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)nn3)(COCCOCCOCCn3cc(CCOC[C@H]4C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)nn3)NC(=O)CCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)C[C@H]1O
• InChI: InChI=1S/C75H118F5N13O29/c1-46(94)81-65-55(97)34-49(68(102)71(65)105)40-116-12-4-52-37-91(88-85-52)9-17-110-22-25-113-28-31-119-43-75(84-58(100)7-15-108-20-21-109-16-8-59(101)122-74-63(79)61(77)60(76)62(78)64(74)80,44-120-32-29-114-26-23-111-18-10-92-38-53(86-89-92)5-13-117-41-50-35-56(98)66(82-47(2)95)72(106)69(50)103)45-121-33-30-115-27-24-112-19-11-93-39-54(87-90-93)6-14-118-42-51-36-57(99)67(83-48(3)96)73(107)70(51)104/h37-39,49-51,55-57,65-73,97-99,102-107H,4-36,40-45H2,1-3H3,(H,81,94)(H,82,95)(H,83,96)(H,84,100)/t49-,50-,51-,55-,56-,57-,65+,66+,67+,68+,69+,70+,71-,72-,73-/m1/s1
• InChIKey: FLRUNHSXSQZMNT-JDNCQYOVSA-N
• XLogP: -4.52
• TPSA: 546.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 62
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.82
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate (CID 169018954) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COCCc2cn(CCOCCOCCOCC(COCCOCCOCCn3cc(CCOC[C@H]4C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)nn3)(COCCOCCOCCn3cc(CCOC[C@H]4C[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)nn3)NC(=O)CCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)C[C@H]1O.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is FLRUNHSXSQZMNT-JDNCQYOVSA-N. The full InChI is InChI=1S/C75H118F5N13O29/c1-46(94)81-65-55(97)34-49(68(102)71(65)105)40-116-12-4-52-37-91(88-85-52)9-17-110-22-25-113-28-31-119-43-75(84-58(100)7-15-108-20-21-109-16-8-59(101)122-74-63(79)61(77)60(76)62(78)64(74)80,44-120-32-29-114-26-23-111-18-10-92-38-53(86-89-92)5-13-117-41-50-35-56(98)66(82-47(2)95)72(106)69(50)103)45-121-33-30-115-27-24-112-19-11-93-39-54(87-90-93)6-14-118-42-51-36-57(99)67(83-48(3)96)73(107)70(51)104/h37-39,49-51,55-57,65-73,97-99,102-107H,4-36,40-45H2,1-3H3,(H,81,94)(H,82,95)(H,83,96)(H,84,100)/t49-,50-,51-,55-,56-,57-,65+,66+,67+,68+,69+,70+,71-,72-,73-/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 1760.82 g/mol, XLogP of -4.52, 62 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[1,3-bis[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[4-[2-[[(1R,2S,3R,4S,5R)-4-acetamido-2,3,5-trihydroxycyclohexyl]methoxy]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxymethyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 169018954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).