6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide

C53H82F6N14O11 — CID 174154828

About 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide

6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide (PubChem CID 174154828) has the molecular formula C53H82F6N14O11 and a molecular weight of 1205.31 g/mol. Its IUPAC name is 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide
• PubChem CID: 174154828
• Molecular Formula: C53H82F6N14O11
• Molecular Weight: 1205.31 g/mol
• Exact Mass: 1204.62
• IUPAC Name: 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide
• SMILES: CC(C)(C[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)OCCC(C)(C)n1cc(COCC(COCc2cn(C(C)(C)CCOC(C)(C)C[C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)NC(=O)CCCCCN)nn1
• InChI: InChI=1S/C53H82F6N14O11/c1-48(2,15-20-83-50(5,6)22-37-44(77)42(75)35(30-81-37)64-46-61-18-13-39(66-46)52(54,55)56)72-24-32(68-70-72)26-79-28-34(63-41(74)12-10-9-11-17-60)29-80-27-33-25-73(71-69-33)49(3,4)16-21-84-51(7,8)23-38-45(78)43(76)36(31-82-38)65-47-62-19-14-40(67-47)53(57,58)59/h13-14,18-19,24-25,34-38,42-45,75-78H,9-12,15-17,20-23,26-31,60H2,1-8H3,(H,63,74)(H,61,64,66)(H,62,65,67)/t35-,36-,37+,38+,42+,43+,44-,45-/m0/s1
• InChIKey: NFRNFEGWCQFVEE-URZSGSHGSA-N
• XLogP: 4.05
• TPSA: 328.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.31
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

The IUPAC name of 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide (CID 174154828) is 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide.

What is the SMILES notation for 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

The canonical SMILES for 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide is CC(C)(C[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)OCCC(C)(C)n1cc(COCC(COCc2cn(C(C)(C)CCOC(C)(C)C[C@H]3OC[C@H](Nc4nccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)nn2)NC(=O)CCCCCN)nn1.

What is the InChIKey of 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

The InChIKey is NFRNFEGWCQFVEE-URZSGSHGSA-N. The full InChI is InChI=1S/C53H82F6N14O11/c1-48(2,15-20-83-50(5,6)22-37-44(77)42(75)35(30-81-37)64-46-61-18-13-39(66-46)52(54,55)56)72-24-32(68-70-72)26-79-28-34(63-41(74)12-10-9-11-17-60)29-80-27-33-25-73(71-69-33)49(3,4)16-21-84-51(7,8)23-38-45(78)43(76)36(31-82-38)65-47-62-19-14-40(67-47)53(57,58)59/h13-14,18-19,24-25,34-38,42-45,75-78H,9-12,15-17,20-23,26-31,60H2,1-8H3,(H,63,74)(H,61,64,66)(H,62,65,67)/t35-,36-,37+,38+,42+,43+,44-,45-/m0/s1.

What are the key properties of 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide has a molecular weight of 1205.31 g/mol, XLogP of 4.05, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[1,3-bis[[1-[4-[1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]triazol-4-yl]methoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 174154828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).