1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

C28H39N3O5 — CID 6705408

About 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea

1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6705408) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6705408
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC[C@H]3COC)O2)cc1
• InChI: InChI=1S/C28H39N3O5/c1-4-29-28(33)30-23-13-11-22(12-14-23)27-35-25(16-31-15-5-6-24(31)18-34-3)19(2)26(36-27)21-9-7-20(17-32)8-10-21/h7-14,19,24-27,32H,4-6,15-18H2,1-3H3,(H2,29,30,33)/t19-,24+,25+,26?,27+/m1/s1
• InChIKey: PMAMVLLYRYJQSQ-KKONSGAQSA-N
• XLogP: 4.22
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6705408) is 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC[C@H]3COC)O2)cc1.

What is the InChIKey of 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The InChIKey is PMAMVLLYRYJQSQ-KKONSGAQSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-4-29-28(33)30-23-13-11-22(12-14-23)27-35-25(16-31-15-5-6-24(31)18-34-3)19(2)26(36-27)21-9-7-20(17-32)8-10-21/h7-14,19,24-27,32H,4-6,15-18H2,1-3H3,(H2,29,30,33)/t19-,24+,25+,26?,27+/m1/s1.

What are the key properties of 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 497.64 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6705408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).