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

C36H44ClN3O7 — CID 6692364

IUPACethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)cc1
InChIInChI=1S/C36H44ClN3O7/c1-3-45-32(42)21-39-35(43)38-20-25-4-10-28(11-5-25)34-46-31(24(2)33(47-34)27-8-6-26(23-41)7-9-27)22-40-18-16-36(44,17-19-40)29-12-14-30(37)15-13-29/h4-15,24,31,33-34,41,44H,3,16-23H2,1-2H3,(H2,38,39,43)/t24-,31+,33?,34+/m1/s1
InChIKeyQGKSNVAANBOXQP-ZGJQZSFVSA-N
MW666.21 g/mol
LogP4.97
Rot. Bonds11

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

ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6692364) has the molecular formula C36H44ClN3O7 and a molecular weight of 666.21 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
PubChem CID6692364
Molecular FormulaC36H44ClN3O7
Molecular Weight666.21 g/mol
Exact Mass665.29
IUPAC Nameethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)cc1
InChIInChI=1S/C36H44ClN3O7/c1-3-45-32(42)21-39-35(43)38-20-25-4-10-28(11-5-25)34-46-31(24(2)33(47-34)27-8-6-26(23-41)7-9-27)22-40-18-16-36(44,17-19-40)29-12-14-30(37)15-13-29/h4-15,24,31,33-34,41,44H,3,16-23H2,1-2H3,(H2,38,39,43)/t24-,31+,33?,34+/m1/s1
InChIKeyQGKSNVAANBOXQP-ZGJQZSFVSA-N
XLogP4.97
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.21
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6706091
ethyl 2-[[3-[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6692387
1-[[4-[(4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 6680378
1-benzyl-3-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4082916
ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 6687651
prop-2-enyl N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6692347
N-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 4102852
N-[4-[(2S,4S,5R,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6704984
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4606243
ethyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
CID 4149494
1-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 3647770
6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6692362

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 6692364) is ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)O2)cc1.
What is the InChIKey of ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is QGKSNVAANBOXQP-ZGJQZSFVSA-N. The full InChI is InChI=1S/C36H44ClN3O7/c1-3-45-32(42)21-39-35(43)38-20-25-4-10-28(11-5-25)34-46-31(24(2)33(47-34)27-8-6-26(23-41)7-9-27)22-40-18-16-36(44,17-19-40)29-12-14-30(37)15-13-29/h4-15,24,31,33-34,41,44H,3,16-23H2,1-2H3,(H2,38,39,43)/t24-,31+,33?,34+/m1/s1.
What are the key properties of ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 666.21 g/mol, XLogP of 4.97, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6692364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).