N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

C61H93F6N11O25 — CID 167221807

About N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (PubChem CID 167221807) has the molecular formula C61H93F6N11O25 and a molecular weight of 1494.46 g/mol. Its IUPAC name is N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide.

Molecular Properties

• Compound Name: N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
• PubChem CID: 167221807
• Molecular Formula: C61H93F6N11O25
• Molecular Weight: 1494.46 g/mol
• Exact Mass: 1493.62
• IUPAC Name: N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
• 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)COCCOCCOCC(=O)NCCN1C(=O)C=CC1=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C61H93F6N11O25/c62-60(63,64)46-3-7-71-58(76-46)74-42-35-102-44(56(87)54(42)85)37-98-29-25-93-23-21-91-19-17-89-15-10-69-48(79)5-13-96-33-41(73-51(82)40-101-32-28-95-27-31-100-39-50(81)68-9-12-78-52(83)1-2-53(78)84)34-97-14-6-49(80)70-11-16-90-18-20-92-22-24-94-26-30-99-38-45-57(88)55(86)43(36-103-45)75-59-72-8-4-47(77-59)61(65,66)67/h1-4,7-8,41-45,54-57,85-88H,5-6,9-40H2,(H,68,81)(H,69,79)(H,70,80)(H,73,82)(H,71,74,76)(H,72,75,77)/t42-,43-,44+,45+,54+,55+,56-,57-/m0/s1
• InChIKey: CUYFWDFXHUYSIE-ZYNUNYBOSA-N
• XLogP: -3.44
• TPSA: 448.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 56
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.46
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?

The IUPAC name of N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (CID 167221807) is N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide.

What is the SMILES notation for N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?

The canonical SMILES for N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide 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)COCCOCCOCC(=O)NCCN1C(=O)C=CC1=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?

The InChIKey is CUYFWDFXHUYSIE-ZYNUNYBOSA-N. The full InChI is InChI=1S/C61H93F6N11O25/c62-60(63,64)46-3-7-71-58(76-46)74-42-35-102-44(56(87)54(42)85)37-98-29-25-93-23-21-91-19-17-89-15-10-69-48(79)5-13-96-33-41(73-51(82)40-101-32-28-95-27-31-100-39-50(81)68-9-12-78-52(83)1-2-53(78)84)34-97-14-6-49(80)70-11-16-90-18-20-92-22-24-94-26-30-99-38-45-57(88)55(86)43(36-103-45)75-59-72-8-4-47(77-59)61(65,66)67/h1-4,7-8,41-45,54-57,85-88H,5-6,9-40H2,(H,68,81)(H,69,79)(H,70,80)(H,73,82)(H,71,74,76)(H,72,75,77)/t42-,43-,44+,45+,54+,55+,56-,57-/m0/s1.

What are the key properties of N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?

N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide has a molecular weight of 1494.46 g/mol, XLogP of -3.44, 56 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]ethyl]-3-[3-[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]-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is sourced from PubChem (CID 167221807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).