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

C36H45N3O7 — CID 3552221

IUPACethyl 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
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCC3CO)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C36H45N3O7/c1-3-44-33(42)20-38-36(43)37-19-29-7-4-5-9-31(29)26-14-16-28(17-15-26)35-45-32(21-39-18-6-8-30(39)23-41)24(2)34(46-35)27-12-10-25(22-40)11-13-27/h4-5,7,9-17,24,30,32,34-35,40-41H,3,6,8,18-23H2,1-2H3,(H2,37,38,43)
InChIKeyVMTJVJDWGPQZDW-UHFFFAOYSA-N
MW631.77 g/mol
LogP4.46
Rot. Bonds12

About 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

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 (PubChem CID 3552221) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3552221
Molecular FormulaC36H45N3O7
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Nameethyl 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
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCC3CO)C(C)C(c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C36H45N3O7/c1-3-44-33(42)20-38-36(43)37-19-29-7-4-5-9-31(29)26-14-16-28(17-15-26)35-45-32(21-39-18-6-8-30(39)23-41)24(2)34(46-35)27-12-10-25(22-40)11-13-27/h4-5,7,9-17,24,30,32,34-35,40-41H,3,6,8,18-23H2,1-2H3,(H2,37,38,43)
InChIKeyVMTJVJDWGPQZDW-UHFFFAOYSA-N
XLogP4.46
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6705255
ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704155
ethyl 2-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6682323
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6688027
1-benzyl-3-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6684601
1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680147
ethyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5055889
ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6692755
ethyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4166823
tert-butyl (2S)-1-[[(2S,4S,5R,6R)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6685629
6-acetamido-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6682298
N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6688033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc(C2OC(CN3CCCC3CO)C(C)C(c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 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?
The InChIKey is VMTJVJDWGPQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O7/c1-3-44-33(42)20-38-36(43)37-19-29-7-4-5-9-31(29)26-14-16-28(17-15-26)35-45-32(21-39-18-6-8-30(39)23-41)24(2)34(46-35)27-12-10-25(22-40)11-13-27/h4-5,7,9-17,24,30,32,34-35,40-41H,3,6,8,18-23H2,1-2H3,(H2,37,38,43).
What are the key properties of 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?
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 has a molecular weight of 631.77 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3552221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).