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

C43H41N3O5S — CID 6687197

IUPAC1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C43H41N3O5S/c1-29-37(28-52-43-46-38(33-13-7-3-8-14-33)40(51-43)34-15-9-4-10-16-34)49-41(50-39(29)35-21-19-32(27-47)20-22-35)36-23-17-31(18-24-36)26-45-42(48)44-25-30-11-5-2-6-12-30/h2-24,29,37,39,41,47H,25-28H2,1H3,(H2,44,45,48)/t29-,37+,39?,41+/m0/s1
InChIKeyGAMPDQMSHSVODZ-HXHBXWBDSA-N
MW711.88 g/mol
LogP9.08
Rot. Bonds12

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

1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6687197) has the molecular formula C43H41N3O5S and a molecular weight of 711.88 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
PubChem CID6687197
Molecular FormulaC43H41N3O5S
Molecular Weight711.88 g/mol
Exact Mass711.28
IUPAC Name1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C43H41N3O5S/c1-29-37(28-52-43-46-38(33-13-7-3-8-14-33)40(51-43)34-15-9-4-10-16-34)49-41(50-39(29)35-21-19-32(27-47)20-22-35)36-23-17-31(18-24-36)26-45-42(48)44-25-30-11-5-2-6-12-30/h2-24,29,37,39,41,47H,25-28H2,1H3,(H2,44,45,48)/t29-,37+,39?,41+/m0/s1
InChIKeyGAMPDQMSHSVODZ-HXHBXWBDSA-N
XLogP9.08
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.88
LogP ≤ 59.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea with MolForge

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Related Compounds

ethyl 2-[[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6692939
1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3402597
1-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6705100
N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6692947
[(2S)-1-[[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6692925
4-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6692956
2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4186295
2,2,2-trichloro-N-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6705085
methyl 2-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3267298
N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6706188
4-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 3397419
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6687198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6687197) is 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
The InChIKey is GAMPDQMSHSVODZ-HXHBXWBDSA-N. The full InChI is InChI=1S/C43H41N3O5S/c1-29-37(28-52-43-46-38(33-13-7-3-8-14-33)40(51-43)34-15-9-4-10-16-34)49-41(50-39(29)35-21-19-32(27-47)20-22-35)36-23-17-31(18-24-36)26-45-42(48)44-25-30-11-5-2-6-12-30/h2-24,29,37,39,41,47H,25-28H2,1H3,(H2,44,45,48)/t29-,37+,39?,41+/m0/s1.
What are the key properties of 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?
1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 711.88 g/mol, XLogP of 9.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6687197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).