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

C29H32N6O4S — CID 6702614

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

1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6702614) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6702614
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H32N6O4S/c1-2-30-28(37)31-17-20-8-14-23(15-9-20)27-38-25(16-26(39-27)22-12-10-21(18-36)11-13-22)19-40-29-32-33-34-35(29)24-6-4-3-5-7-24/h3-15,25-27,36H,2,16-19H2,1H3,(H2,30,31,37)/t25-,26+,27+/m1/s1
• InChIKey: AOOXKPPPJWCXSI-PVHODMMVSA-N
• XLogP: 4.31
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6702614) is 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is AOOXKPPPJWCXSI-PVHODMMVSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-2-30-28(37)31-17-20-8-14-23(15-9-20)27-38-25(16-26(39-27)22-12-10-21(18-36)11-13-22)19-40-29-32-33-34-35(29)24-6-4-3-5-7-24/h3-15,25-27,36H,2,16-19H2,1H3,(H2,30,31,37)/t25-,26+,27+/m1/s1.

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

1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 560.68 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6702614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).