1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

C31H38N6O4S — CID 6706519

About 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6706519) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6706519
• Molecular Formula: C31H38N6O4S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.27
• IUPAC Name: 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C31H38N6O4S/c1-37-30(34-35-36-37)42-18-26-13-27(23-4-2-19(17-38)3-5-23)41-28(40-26)24-6-8-25(9-7-24)32-29(39)33-31-14-20-10-21(15-31)12-22(11-20)16-31/h2-9,20-22,26-28,38H,10-18H2,1H3,(H2,32,33,39)/t20?,21?,22?,26-,27+,28+,31?/m0/s1
• InChIKey: IJRWMADLUYWXMH-GCCGHBJJSA-N
• XLogP: 5.13
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6706519) is 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is Cn1nnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

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

The InChIKey is IJRWMADLUYWXMH-GCCGHBJJSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-37-30(34-35-36-37)42-18-26-13-27(23-4-2-19(17-38)3-5-23)41-28(40-26)24-6-8-25(9-7-24)32-29(39)33-31-14-20-10-21(15-31)12-22(11-20)16-31/h2-9,20-22,26-28,38H,10-18H2,1H3,(H2,32,33,39)/t20?,21?,22?,26-,27+,28+,31?/m0/s1.

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

1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 590.75 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6706519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).