ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C30H34N2O7S — CID 6706705

IUPACethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3OC)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C30H34N2O7S/c1-3-37-28(34)17-31-30(35)32-23-14-12-22(13-15-23)29-38-24(19-40-27-7-5-4-6-25(27)36-2)16-26(39-29)21-10-8-20(18-33)9-11-21/h4-15,24,26,29,33H,3,16-19H2,1-2H3,(H2,31,32,35)/t24-,26+,29+/m0/s1
InChIKeyJBBGPQHVXLCHFW-IHTKTJBKSA-N
MW566.68 g/mol
LogP5.21
Rot. Bonds11

About ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6706705) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
PubChem CID6706705
Molecular FormulaC30H34N2O7S
Molecular Weight566.68 g/mol
Exact Mass566.21
IUPAC Nameethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3OC)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C30H34N2O7S/c1-3-37-28(34)17-31-30(35)32-23-14-12-22(13-15-23)29-38-24(19-40-27-7-5-4-6-25(27)36-2)16-26(39-29)21-10-8-20(18-33)9-11-21/h4-15,24,26,29,33H,3,16-19H2,1-2H3,(H2,31,32,35)/t24-,26+,29+/m0/s1
InChIKeyJBBGPQHVXLCHFW-IHTKTJBKSA-N
XLogP5.21
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate with MolForge

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Related Compounds

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5216279
ethyl 2-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6707649
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4157903
1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6701057
1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5061910
6-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 6673925
ethyl 2-[[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6707041
ethyl 2-[[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6708090
ethyl 2-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6707083
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6706696
N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 6677530
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3618428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6706705) is ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccccc3OC)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
The InChIKey is JBBGPQHVXLCHFW-IHTKTJBKSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-3-37-28(34)17-31-30(35)32-23-14-12-22(13-15-23)29-38-24(19-40-27-7-5-4-6-25(27)36-2)16-26(39-29)21-10-8-20(18-33)9-11-21/h4-15,24,26,29,33H,3,16-19H2,1-2H3,(H2,31,32,35)/t24-,26+,29+/m0/s1.
What are the key properties of ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 566.68 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6706705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).