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

C27H37N3O5 — CID 6680477

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

1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6680477) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6680477
• Molecular Formula: C27H37N3O5
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.27
• IUPAC Name: 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1cccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC[C@H]3CO)O2)c1
• InChI: InChI=1S/C27H37N3O5/c1-3-28-27(33)29-22-7-4-6-21(14-22)26-34-24(15-30-13-5-8-23(30)17-32)18(2)25(35-26)20-11-9-19(16-31)10-12-20/h4,6-7,9-12,14,18,23-26,31-32H,3,5,8,13,15-17H2,1-2H3,(H2,28,29,33)/t18-,23-,24+,25?,26?/m0/s1
• InChIKey: KQFSLCDUXVJXQO-QDQXEKOHSA-N
• XLogP: 3.57
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6680477) is 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is CCNC(=O)Nc1cccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC[C@H]3CO)O2)c1.

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

The InChIKey is KQFSLCDUXVJXQO-QDQXEKOHSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-28-27(33)29-22-7-4-6-21(14-22)26-34-24(15-30-13-5-8-23(30)17-32)18(2)25(35-26)20-11-9-19(16-31)10-12-20/h4,6-7,9-12,14,18,23-26,31-32H,3,5,8,13,15-17H2,1-2H3,(H2,28,29,33)/t18-,23-,24+,25?,26?/m0/s1.

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

1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 483.61 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6680477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).