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

C33H34N2O4S — CID 6705281

IUPAC1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O[C@H]1CSc1ccccc1
InChIInChI=1S/C33H34N2O4S/c1-23-30(22-40-29-10-6-3-7-11-29)38-32(39-31(23)26-14-12-25(21-36)13-15-26)27-16-18-28(19-17-27)35-33(37)34-20-24-8-4-2-5-9-24/h2-19,23,30-32,36H,20-22H2,1H3,(H2,34,35,37)/t23-,30+,31?,32+/m1/s1
InChIKeyXCBMQQPNCZLPJL-WORGETLMSA-N
MW554.71 g/mol
LogP7.08
Rot. Bonds9

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

1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6705281) has the molecular formula C33H34N2O4S and a molecular weight of 554.71 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
PubChem CID6705281
Molecular FormulaC33H34N2O4S
Molecular Weight554.71 g/mol
Exact Mass554.22
IUPAC Name1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O[C@H]1CSc1ccccc1
InChIInChI=1S/C33H34N2O4S/c1-23-30(22-40-29-10-6-3-7-11-29)38-32(39-31(23)26-14-12-25(21-36)13-15-26)27-16-18-28(19-17-27)35-33(37)34-20-24-8-4-2-5-9-24/h2-19,23,30-32,36H,20-22H2,1H3,(H2,34,35,37)/t23-,30+,31?,32+/m1/s1
InChIKeyXCBMQQPNCZLPJL-WORGETLMSA-N
XLogP7.08
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.71
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R,4R,5S,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705743
N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6691195
4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690529
1-benzyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4624257
1-ethyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6682345
2,3,4,5,6-pentafluoro-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6704165
1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5065489
prop-2-enyl N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6705260
prop-2-enyl N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamate
CID 6704160
4-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
4-[[(2S,4S,5R,6R)-2-[4-[(2-ethoxy-2-oxoethyl)carbamoylamino]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6704639
[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705263

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 6705281) is 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O[C@H]1CSc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
The InChIKey is XCBMQQPNCZLPJL-WORGETLMSA-N. The full InChI is InChI=1S/C33H34N2O4S/c1-23-30(22-40-29-10-6-3-7-11-29)38-32(39-31(23)26-14-12-25(21-36)13-15-26)27-16-18-28(19-17-27)35-33(37)34-20-24-8-4-2-5-9-24/h2-19,23,30-32,36H,20-22H2,1H3,(H2,34,35,37)/t23-,30+,31?,32+/m1/s1.
What are the key properties of 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea?
1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 554.71 g/mol, XLogP of 7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6705281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).