1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

C37H37N5O5S — CID 6681154

About 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6681154) has the molecular formula C37H37N5O5S and a molecular weight of 663.80 g/mol. Its IUPAC name is 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6681154
• Molecular Formula: C37H37N5O5S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.25
• IUPAC Name: 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CSc3ncn[nH]3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C37H37N5O5S/c1-24(44)31(19-25-9-4-2-5-10-25)41-36(45)40-30-14-8-13-29(20-30)35-46-32(22-48-37-38-23-39-42-37)33(27-11-6-3-7-12-27)34(47-35)28-17-15-26(21-43)16-18-28/h2-18,20,23,31-35,43H,19,21-22H2,1H3,(H,38,39,42)(H2,40,41,45)/t31-,32-,33-,34+,35?/m1/s1
• InChIKey: OOEAFCQXCMIZNS-UYHMGNQRSA-N
• XLogP: 6.35
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The IUPAC name of 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6681154) is 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

What is the SMILES notation for 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CSc3ncn[nH]3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The InChIKey is OOEAFCQXCMIZNS-UYHMGNQRSA-N. The full InChI is InChI=1S/C37H37N5O5S/c1-24(44)31(19-25-9-4-2-5-10-25)41-36(45)40-30-14-8-13-29(20-30)35-46-32(22-48-37-38-23-39-42-37)33(27-11-6-3-7-12-27)34(47-35)28-17-15-26(21-43)16-18-28/h2-18,20,23,31-35,43H,19,21-22H2,1H3,(H,38,39,42)(H2,40,41,45)/t31-,32-,33-,34+,35?/m1/s1.

What are the key properties of 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 663.80 g/mol, XLogP of 6.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6681154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).