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

C36H38N2O6S — CID 6684733

IUPAC2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCCNC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ccccc4C(=O)O)O3)c2)c1
InChIInChI=1S/C36H38N2O6S/c1-3-37-36(42)38-20-25-8-6-9-27(18-25)28-10-7-11-29(19-28)35-43-31(22-45-32-13-5-4-12-30(32)34(40)41)23(2)33(44-35)26-16-14-24(21-39)15-17-26/h4-19,23,31,33,35,39H,3,20-22H2,1-2H3,(H,40,41)(H2,37,38,42)/t23-,31+,33?,35+/m0/s1
InChIKeyMVHMDAOLRXHFDT-GEJSDIMMSA-N
MW626.78 g/mol
LogP6.95
Rot. Bonds11

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

2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684733) has the molecular formula C36H38N2O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6684733
Molecular FormulaC36H38N2O6S
Molecular Weight626.78 g/mol
Exact Mass626.25
IUPAC Name2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCCNC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ccccc4C(=O)O)O3)c2)c1
InChIInChI=1S/C36H38N2O6S/c1-3-37-36(42)38-20-25-8-6-9-27(18-25)28-10-7-11-29(19-28)35-43-31(22-45-32-13-5-4-12-30(32)34(40)41)23(2)33(44-35)26-16-14-24(21-39)15-17-26/h4-19,23,31,33,35,39H,3,20-22H2,1-2H3,(H,40,41)(H2,37,38,42)/t23-,31+,33?,35+/m0/s1
InChIKeyMVHMDAOLRXHFDT-GEJSDIMMSA-N
XLogP6.95
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4247840
2-[[(2S,4S,5R,6R)-2-[3-[3-[(4-carboxybutanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684729
2-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684710
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4087109
2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684683
1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4093106
1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3609118
1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4073512
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6682431
1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3346183
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3350710
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4072748

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684733) is 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CCNC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ccccc4C(=O)O)O3)c2)c1.
What is the InChIKey of 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is MVHMDAOLRXHFDT-GEJSDIMMSA-N. The full InChI is InChI=1S/C36H38N2O6S/c1-3-37-36(42)38-20-25-8-6-9-27(18-25)28-10-7-11-29(19-28)35-43-31(22-45-32-13-5-4-12-30(32)34(40)41)23(2)33(44-35)26-16-14-24(21-39)15-17-26/h4-19,23,31,33,35,39H,3,20-22H2,1-2H3,(H,40,41)(H2,37,38,42)/t23-,31+,33?,35+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 626.78 g/mol, XLogP of 6.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).