(2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C29H29F3N4O5S — CID 6694010

About (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6694010) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 6694010
• Molecular Formula: C29H29F3N4O5S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.18
• IUPAC Name: (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C29H29F3N4O5S/c30-29(31,32)27(39)36-13-2-6-23(36)25(38)35-21-5-1-4-20(14-21)26-40-22(17-42-28-33-11-3-12-34-28)15-24(41-26)19-9-7-18(16-37)8-10-19/h1,3-5,7-12,14,22-24,26,37H,2,6,13,15-17H2,(H,35,38)/t22-,23-,24+,26+/m0/s1
• InChIKey: ADCHOTLPCRVKNH-HPUZDQILSA-N
• XLogP: 4.80
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6694010) is (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(Nc1cccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)c1)[C@@H]1CCCN1C(=O)C(F)(F)F.

What is the InChIKey of (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

The InChIKey is ADCHOTLPCRVKNH-HPUZDQILSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c30-29(31,32)27(39)36-13-2-6-23(36)25(38)35-21-5-1-4-20(14-21)26-40-22(17-42-28-33-11-3-12-34-28)15-24(41-26)19-9-7-18(16-37)8-10-19/h1,3-5,7-12,14,22-24,26,37H,2,6,13,15-17H2,(H,35,38)/t22-,23-,24+,26+/m0/s1.

What are the key properties of (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 602.64 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6694010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).