benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate

C58H85F6N9O22 — CID 170982695

About benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate

benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate (PubChem CID 170982695) has the molecular formula C58H85F6N9O22 and a molecular weight of 1374.35 g/mol. Its IUPAC name is benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate
• PubChem CID: 170982695
• Molecular Formula: C58H85F6N9O22
• Molecular Weight: 1374.35 g/mol
• Exact Mass: 1373.57
• IUPAC Name: benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate
• SMILES: O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C58H85F6N9O22/c59-57(60,61)45-6-10-67-55(72-45)70-41-33-93-43(53(80)51(41)78)35-90-28-26-86-24-22-84-20-18-82-16-12-65-47(74)8-14-88-31-40(69-49(76)37-92-38-50(77)95-30-39-4-2-1-3-5-39)32-89-15-9-48(75)66-13-17-83-19-21-85-23-25-87-27-29-91-36-44-54(81)52(79)42(34-94-44)71-56-68-11-7-46(73-56)58(62,63)64/h1-7,10-11,40-44,51-54,78-81H,8-9,12-38H2,(H,65,74)(H,66,75)(H,69,76)(H,67,70,72)(H,68,71,73)/t41-,42-,43+,44+,51+,52+,53-,54-/m0/s1
• InChIKey: NKQUYZUGWOWQQB-RSZRSKLHSA-N
• XLogP: -0.77
• TPSA: 390.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.35
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate?

The IUPAC name of benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate (CID 170982695) is benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate is O=C(CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC(=O)COCC(=O)OCc1ccccc1)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate?

The InChIKey is NKQUYZUGWOWQQB-RSZRSKLHSA-N. The full InChI is InChI=1S/C58H85F6N9O22/c59-57(60,61)45-6-10-67-55(72-45)70-41-33-93-43(53(80)51(41)78)35-90-28-26-86-24-22-84-20-18-82-16-12-65-47(74)8-14-88-31-40(69-49(76)37-92-38-50(77)95-30-39-4-2-1-3-5-39)32-89-15-9-48(75)66-13-17-83-19-21-85-23-25-87-27-29-91-36-44-54(81)52(79)42(34-94-44)71-56-68-11-7-46(73-56)58(62,63)64/h1-7,10-11,40-44,51-54,78-81H,8-9,12-38H2,(H,65,74)(H,66,75)(H,69,76)(H,67,70,72)(H,68,71,73)/t41-,42-,43+,44+,51+,52+,53-,54-/m0/s1.

What are the key properties of benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate?

benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate has a molecular weight of 1374.35 g/mol, XLogP of -0.77, 49 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]acetate is sourced from PubChem (CID 170982695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).