1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea

C35H37N3O6 — CID 6693472

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

1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 6693472) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 6693472
• Molecular Formula: C35H37N3O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.27
• IUPAC Name: 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
• SMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C35H37N3O6/c39-23-24-9-11-25(12-10-24)33-20-32(22-38-18-17-29(40)21-38)43-34(44-33)26-5-4-6-28(19-26)37-35(41)36-27-13-15-31(16-14-27)42-30-7-2-1-3-8-30/h1-16,19,29,32-34,39-40H,17-18,20-23H2,(H2,36,37,41)/t29-,32-,33+,34+/m0/s1
• InChIKey: SKRNMLLGYXETJI-OTPQIFFISA-N
• XLogP: 6.23
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 6693472) is 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc([C@@H]2O[C@H](CN3CC[C@H](O)C3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is SKRNMLLGYXETJI-OTPQIFFISA-N. The full InChI is InChI=1S/C35H37N3O6/c39-23-24-9-11-25(12-10-24)33-20-32(22-38-18-17-29(40)21-38)43-34(44-33)26-5-4-6-28(19-26)37-35(41)36-27-13-15-31(16-14-27)42-30-7-2-1-3-8-30/h1-16,19,29,32-34,39-40H,17-18,20-23H2,(H2,36,37,41)/t29-,32-,33+,34+/m0/s1.

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

1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 595.70 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 6693472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).