2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide

C29H33F3N4O7S — CID 170451376

About 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide

2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide (PubChem CID 170451376) has the molecular formula C29H33F3N4O7S and a molecular weight of 638.67 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide
• PubChem CID: 170451376
• Molecular Formula: C29H33F3N4O7S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.20
• IUPAC Name: 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1
• InChI: InChI=1S/C29H33F3N4O7S/c1-33-27(40)29(13-16-5-3-2-4-6-16,28(41)7-9-42-10-8-28)44-26-25(39)23(24(38)21(15-37)43-26)36-14-20(34-35-36)17-11-18(30)22(32)19(31)12-17/h2-6,11-12,14,21,23-26,37-39,41H,7-10,13,15H2,1H3,(H,33,40)/t21-,23+,24+,25-,26+,29?/m1/s1
• InChIKey: TXSVMZLVVIVKRD-YVEDTRKQSA-N
• XLogP: 1.34
• TPSA: 159.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide (CID 170451376) is 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O)C1(O)CCOCC1.

What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide?

The InChIKey is TXSVMZLVVIVKRD-YVEDTRKQSA-N. The full InChI is InChI=1S/C29H33F3N4O7S/c1-33-27(40)29(13-16-5-3-2-4-6-16,28(41)7-9-42-10-8-28)44-26-25(39)23(24(38)21(15-37)43-26)36-14-20(34-35-36)17-11-18(30)22(32)19(31)12-17/h2-6,11-12,14,21,23-26,37-39,41H,7-10,13,15H2,1H3,(H,33,40)/t21-,23+,24+,25-,26+,29?/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide?

2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide has a molecular weight of 638.67 g/mol, XLogP of 1.34, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-2-(4-hydroxyoxan-4-yl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 170451376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).