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

C28H39N3O5 — CID 6680147

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

1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6680147) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6680147
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC[C@H]3CO)O2)cc1
• InChI: InChI=1S/C28H39N3O5/c1-3-29-28(34)30-15-20-6-12-23(13-7-20)27-35-25(16-31-14-4-5-24(31)18-33)19(2)26(36-27)22-10-8-21(17-32)9-11-22/h6-13,19,24-27,32-33H,3-5,14-18H2,1-2H3,(H2,29,30,34)/t19-,24-,25+,26?,27?/m0/s1
• InChIKey: SKNLSJNSQZWQAM-KBYWDHDNSA-N
• XLogP: 3.25
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• 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	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6680147) is 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC[C@H]3CO)O2)cc1.

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

The InChIKey is SKNLSJNSQZWQAM-KBYWDHDNSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-3-29-28(34)30-15-20-6-12-23(13-7-20)27-35-25(16-31-14-4-5-24(31)18-33)19(2)26(36-27)22-10-8-21(17-32)9-11-22/h6-13,19,24-27,32-33H,3-5,14-18H2,1-2H3,(H2,29,30,34)/t19-,24-,25+,26?,27?/m0/s1.

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

1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 497.64 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).