4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C38H44N2O6S — CID 6684783

IUPAC4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@H]1[C@@H](CSc2ccc(C(=O)O)cc2)O[C@@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C38H44N2O6S/c1-23-33(22-47-32-12-10-30(11-13-32)35(42)43)45-36(46-34(23)29-6-4-25(21-41)5-7-29)31-8-2-24(3-9-31)20-39-37(44)40-38-17-26-14-27(18-38)16-28(15-26)19-38/h2-13,23,26-28,33-34,36,41H,14-22H2,1H3,(H,42,43)(H2,39,40,44)/t23-,26?,27?,28?,33+,34+,36+,38?/m0/s1
InChIKeyJCRAMGQPALVKQU-RTFRGZSKSA-N
MW656.85 g/mol
LogP7.23
Rot. Bonds10

About 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684783) has the molecular formula C38H44N2O6S and a molecular weight of 656.85 g/mol. Its IUPAC name is 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6684783
Molecular FormulaC38H44N2O6S
Molecular Weight656.85 g/mol
Exact Mass656.29
IUPAC Name4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@H]1[C@@H](CSc2ccc(C(=O)O)cc2)O[C@@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C38H44N2O6S/c1-23-33(22-47-32-12-10-30(11-13-32)35(42)43)45-36(46-34(23)29-6-4-25(21-41)5-7-29)31-8-2-24(3-9-31)20-39-37(44)40-38-17-26-14-27(18-38)16-28(15-26)19-38/h2-13,23,26-28,33-34,36,41H,14-22H2,1H3,(H,42,43)(H2,39,40,44)/t23-,26?,27?,28?,33+,34+,36+,38?/m0/s1
InChIKeyJCRAMGQPALVKQU-RTFRGZSKSA-N
XLogP7.23
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

1-(1-adamantyl)-3-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5065489
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
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
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6685817
1-(1-adamantyl)-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6688573
1-(1-adamantyl)-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6681797
1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691792
4-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
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
2-[[(2S,4S,5R,6R)-2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6704664
1-(1-adamantyl)-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3601858
4-[[(2R,4R,5S,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690564

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684783) is 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@H]1[C@@H](CSc2ccc(C(=O)O)cc2)O[C@@H](c2ccc(CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is JCRAMGQPALVKQU-RTFRGZSKSA-N. The full InChI is InChI=1S/C38H44N2O6S/c1-23-33(22-47-32-12-10-30(11-13-32)35(42)43)45-36(46-34(23)29-6-4-25(21-41)5-7-29)31-8-2-24(3-9-31)20-39-37(44)40-38-17-26-14-27(18-38)16-28(15-26)19-38/h2-13,23,26-28,33-34,36,41H,14-22H2,1H3,(H,42,43)(H2,39,40,44)/t23-,26?,27?,28?,33+,34+,36+,38?/m0/s1.
What are the key properties of 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 656.85 g/mol, XLogP of 7.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).