ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C38H42N2O7S — CID 6684252

IUPACethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccccc3OC)O2)cc1
InChIInChI=1S/C38H42N2O7S/c1-4-45-35(42)22-40-38(43)39-21-30-9-5-6-10-31(30)27-17-19-29(20-18-27)37-46-33(24-48-34-12-8-7-11-32(34)44-3)25(2)36(47-37)28-15-13-26(23-41)14-16-28/h5-20,25,33,36-37,41H,4,21-24H2,1-3H3,(H2,39,40,43)/t25-,33+,36?,37+/m0/s1
InChIKeyKWVPCJWYNXOZKB-VWYYCVAESA-N
MW670.83 g/mol
LogP6.80
Rot. Bonds13

About ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6684252) has the molecular formula C38H42N2O7S and a molecular weight of 670.83 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
PubChem CID6684252
Molecular FormulaC38H42N2O7S
Molecular Weight670.83 g/mol
Exact Mass670.27
IUPAC Nameethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccccc3OC)O2)cc1
InChIInChI=1S/C38H42N2O7S/c1-4-45-35(42)22-40-38(43)39-21-30-9-5-6-10-31(30)27-17-19-29(20-18-27)37-46-33(24-48-34-12-8-7-11-32(34)44-3)25(2)36(47-37)28-15-13-26(23-41)14-16-28/h5-20,25,33,36-37,41H,4,21-24H2,1-3H3,(H2,39,40,43)/t25-,33+,36?,37+/m0/s1
InChIKeyKWVPCJWYNXOZKB-VWYYCVAESA-N
XLogP6.80
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate with MolForge

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Related Compounds

1-benzyl-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3426720
ethyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5055889
prop-2-enyl N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 4284890
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 3618428
1-ethyl-3-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6684205
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
ethyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 3552221
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4125097
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4568510
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6684188
1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6689420
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6689935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6684252) is ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccccc3OC)O2)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is KWVPCJWYNXOZKB-VWYYCVAESA-N. The full InChI is InChI=1S/C38H42N2O7S/c1-4-45-35(42)22-40-38(43)39-21-30-9-5-6-10-31(30)27-17-19-29(20-18-27)37-46-33(24-48-34-12-8-7-11-32(34)44-3)25(2)36(47-37)28-15-13-26(23-41)14-16-28/h5-20,25,33,36-37,41H,4,21-24H2,1-3H3,(H2,39,40,43)/t25-,33+,36?,37+/m0/s1.
What are the key properties of ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 670.83 g/mol, XLogP of 6.80, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6684252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).