(2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide

C23H29F3N4O6S — CID 156636631

About (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide

(2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide (PubChem CID 156636631) has the molecular formula C23H29F3N4O6S and a molecular weight of 546.57 g/mol. Its IUPAC name is (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide
• PubChem CID: 156636631
• Molecular Formula: C23H29F3N4O6S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.18
• IUPAC Name: (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide
• SMILES: CCN(C)C(=O)[C@@H](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)CCC1
• InChI: InChI=1S/C23H29F3N4O6S/c1-3-29(2)21(34)20(23(35)5-4-6-23)37-22-19(33)17(18(32)15(10-31)36-22)30-9-14(27-28-30)11-7-12(24)16(26)13(25)8-11/h7-9,15,17-20,22,31-33,35H,3-6,10H2,1-2H3/t15-,17+,18+,19-,20-,22+/m1/s1
• InChIKey: CNHUJPOVSRHULW-NEPABGFXSA-N
• XLogP: 0.84
• TPSA: 141.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide (CID 156636631) is (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide.

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

The canonical SMILES for (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide is CCN(C)C(=O)[C@@H](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)CCC1.

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

The InChIKey is CNHUJPOVSRHULW-NEPABGFXSA-N. The full InChI is InChI=1S/C23H29F3N4O6S/c1-3-29(2)21(34)20(23(35)5-4-6-23)37-22-19(33)17(18(32)15(10-31)36-22)30-9-14(27-28-30)11-7-12(24)16(26)13(25)8-11/h7-9,15,17-20,22,31-33,35H,3-6,10H2,1-2H3/t15-,17+,18+,19-,20-,22+/m1/s1.

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

(2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide has a molecular weight of 546.57 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N-ethyl-2-(1-hydroxycyclobutyl)-N-methylacetamide is sourced from PubChem (CID 156636631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).