tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C35H47F3N6O8 — CID 175750060

About tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 175750060) has the molecular formula C35H47F3N6O8 and a molecular weight of 736.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 175750060
• Molecular Formula: C35H47F3N6O8
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)no1
• InChI: InChI=1S/C35H47F3N6O8/c1-17(2)29(40-34(48)51-35(3,4)5)33(47)39-20-9-7-18(8-10-20)24-13-21(52-42-24)14-26-32(49-6)30(31(46)27(16-45)50-26)44-15-25(41-43-44)19-11-22(36)28(38)23(37)12-19/h11-13,15,17-18,20,26-27,29-32,45-46H,7-10,14,16H2,1-6H3,(H,39,47)(H,40,48)/t18?,20?,26-,27-,29+,30+,31+,32+/m1/s1
• InChIKey: JXJSARRVBBKZHL-NLCWTJGMSA-N
• XLogP: 3.96
• TPSA: 183.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 175750060) is tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2CCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)no1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JXJSARRVBBKZHL-NLCWTJGMSA-N. The full InChI is InChI=1S/C35H47F3N6O8/c1-17(2)29(40-34(48)51-35(3,4)5)33(47)39-20-9-7-18(8-10-20)24-13-21(52-42-24)14-26-32(49-6)30(31(46)27(16-45)50-26)44-15-25(41-43-44)19-11-22(36)28(38)23(37)12-19/h11-13,15,17-18,20,26-27,29-32,45-46H,7-10,14,16H2,1-6H3,(H,39,47)(H,40,48)/t18?,20?,26-,27-,29+,30+,31+,32+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 736.79 g/mol, XLogP of 3.96, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[4-[5-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-1,2-oxazol-3-yl]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 175750060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).