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

C43H46N2O6S — CID 6701694

IUPAC4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H46N2O6S/c46-25-27-7-9-32(10-8-27)39-20-37(26-52-38-13-11-33(12-14-38)40(47)48)50-41(51-39)36-6-2-5-35(19-36)34-4-1-3-28(18-34)24-44-42(49)45-43-21-29-15-30(22-43)17-31(16-29)23-43/h1-14,18-19,29-31,37,39,41,46H,15-17,20-26H2,(H,47,48)(H2,44,45,49)/t29?,30?,31?,37-,39+,41+,43?/m1/s1
InChIKeyXHNCHODYNIOOLT-CAYJRRJVSA-N
MW718.92 g/mol
LogP8.65
Rot. Bonds11

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

4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701694) has the molecular formula C43H46N2O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6701694
Molecular FormulaC43H46N2O6S
Molecular Weight718.92 g/mol
Exact Mass718.31
IUPAC Name4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H46N2O6S/c46-25-27-7-9-32(10-8-27)39-20-37(26-52-38-13-11-33(12-14-38)40(47)48)50-41(51-39)36-6-2-5-35(19-36)34-4-1-3-28(18-34)24-44-42(49)45-43-21-29-15-30(22-43)17-31(16-29)23-43/h1-14,18-19,29-31,37,39,41,46H,15-17,20-26H2,(H,47,48)(H2,44,45,49)/t29?,30?,31?,37-,39+,41+,43?/m1/s1
InChIKeyXHNCHODYNIOOLT-CAYJRRJVSA-N
XLogP8.65
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677934
4-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674339
1-(1-adamantyl)-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6700704
4-[[(2S,4S,6R)-2-[4-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696147
1-(1-adamantyl)-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4520122
1-(1-adamantyl)-3-[[3-[3-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6694221
1-(1-adamantyl)-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6698837
4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4051125
4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677912
4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4240201
4-[[(2S,4S,6R)-2-[3-[3-[[[8-(2-aminoanilino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677941
4-[[2-[3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4053058

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701694) is 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccc(C(=O)O)cc4)C[C@@H](c4ccc(CO)cc4)O3)c2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is XHNCHODYNIOOLT-CAYJRRJVSA-N. The full InChI is InChI=1S/C43H46N2O6S/c46-25-27-7-9-32(10-8-27)39-20-37(26-52-38-13-11-33(12-14-38)40(47)48)50-41(51-39)36-6-2-5-35(19-36)34-4-1-3-28(18-34)24-44-42(49)45-43-21-29-15-30(22-43)17-31(16-29)23-43/h1-14,18-19,29-31,37,39,41,46H,15-17,20-26H2,(H,47,48)(H2,44,45,49)/t29?,30?,31?,37-,39+,41+,43?/m1/s1.
What are the key properties of 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 718.92 g/mol, XLogP of 8.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4R,6S)-2-[3-[3-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).