N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide

C62H99F6N13O20 — CID 171400135

About N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide

N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide (PubChem CID 171400135) has the molecular formula C62H99F6N13O20 and a molecular weight of 1460.53 g/mol. Its IUPAC name is N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide
• PubChem CID: 171400135
• Molecular Formula: C62H99F6N13O20
• Molecular Weight: 1460.53 g/mol
• Exact Mass: 1459.70
• IUPAC Name: N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide
• SMILES: CCCNC(=O)CCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C62H99F6N13O20/c1-2-14-69-51(82)9-6-7-43-36-81(80-79-43)19-5-3-4-8-54(85)74-44(37-96-20-12-52(83)70-17-22-90-24-26-92-28-30-94-32-34-98-41-47-57(88)55(86)45(39-100-47)75-59-72-15-10-49(77-59)61(63,64)65)38-97-21-13-53(84)71-18-23-91-25-27-93-29-31-95-33-35-99-42-48-58(89)56(87)46(40-101-48)76-60-73-16-11-50(78-60)62(66,67)68/h10-11,15-16,36,44-48,55-58,86-89H,2-9,12-14,17-35,37-42H2,1H3,(H,69,82)(H,70,83)(H,71,84)(H,74,85)(H,72,75,77)(H,73,76,78)/t45-,46-,47+,48+,55+,56+,57-,58-/m0/s1
• InChIKey: WJPNJEFKSSSNDH-XFABFPJRSA-N
• XLogP: 0.17
• TPSA: 414.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.53
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide?

The IUPAC name of N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide (CID 171400135) is N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide.

What is the SMILES notation for N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide?

The canonical SMILES for N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide is CCCNC(=O)CCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.

What is the InChIKey of N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide?

The InChIKey is WJPNJEFKSSSNDH-XFABFPJRSA-N. The full InChI is InChI=1S/C62H99F6N13O20/c1-2-14-69-51(82)9-6-7-43-36-81(80-79-43)19-5-3-4-8-54(85)74-44(37-96-20-12-52(83)70-17-22-90-24-26-92-28-30-94-32-34-98-41-47-57(88)55(86)45(39-100-47)75-59-72-15-10-49(77-59)61(63,64)65)38-97-21-13-53(84)71-18-23-91-25-27-93-29-31-95-33-35-99-42-48-58(89)56(87)46(40-101-48)76-60-73-16-11-50(78-60)62(66,67)68/h10-11,15-16,36,44-48,55-58,86-89H,2-9,12-14,17-35,37-42H2,1H3,(H,69,82)(H,70,83)(H,71,84)(H,74,85)(H,72,75,77)(H,73,76,78)/t45-,46-,47+,48+,55+,56+,57-,58-/m0/s1.

What are the key properties of N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide?

N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide has a molecular weight of 1460.53 g/mol, XLogP of 0.17, 55 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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-yl]-6-[4-[4-oxo-4-(propylamino)butyl]triazol-1-yl]hexanamide is sourced from PubChem (CID 171400135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).