2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C38H35N3O7S — CID 6701737

IUPAC2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(NCc1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H35N3O7S/c42-23-26-10-12-27(13-11-26)34-21-32(24-49-35-33(36(43)44)7-4-20-39-35)47-37(48-34)28-14-8-25(9-15-28)22-40-38(45)41-29-16-18-31(19-17-29)46-30-5-2-1-3-6-30/h1-20,32,34,37,42H,21-24H2,(H,43,44)(H2,40,41,45)/t32-,34+,37+/m1/s1
InChIKeyUJTICSJVVOEQHP-UKRKWLTESA-N
MW677.78 g/mol
LogP7.72
Rot. Bonds12

About 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701737) has the molecular formula C38H35N3O7S and a molecular weight of 677.78 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID6701737
Molecular FormulaC38H35N3O7S
Molecular Weight677.78 g/mol
Exact Mass677.22
IUPAC Name2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(NCc1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H35N3O7S/c42-23-26-10-12-27(13-11-26)34-21-32(24-49-35-33(36(43)44)7-4-20-39-35)47-37(48-34)28-14-8-25(9-15-28)22-40-38(45)41-29-16-18-31(19-17-29)46-30-5-2-1-3-6-30/h1-20,32,34,37,42H,21-24H2,(H,43,44)(H2,40,41,45)/t32-,34+,37+/m1/s1
InChIKeyUJTICSJVVOEQHP-UKRKWLTESA-N
XLogP7.72
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic 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

2-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 4654874
2-[[2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 5009363
2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6707866
2-[[(4S,6R)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6679641
2-[[(2S,4S,6R)-2-[4-(1-adamantylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6706834
1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6699760
1-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706392
2-[[(2R,4R,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707842
2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6701735
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6706832
1-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6695033
2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[(pyridine-3-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6696232

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701737) is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(NCc1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UJTICSJVVOEQHP-UKRKWLTESA-N. The full InChI is InChI=1S/C38H35N3O7S/c42-23-26-10-12-27(13-11-26)34-21-32(24-49-35-33(36(43)44)7-4-20-39-35)47-37(48-34)28-14-8-25(9-15-28)22-40-38(45)41-29-16-18-31(19-17-29)46-30-5-2-1-3-6-30/h1-20,32,34,37,42H,21-24H2,(H,43,44)(H2,40,41,45)/t32-,34+,37+/m1/s1.
What are the key properties of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 677.78 g/mol, XLogP of 7.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).