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

C42H48ClN3O7 — CID 6692387

IUPACethyl 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
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)O3)cc2)c1
InChIInChI=1S/C42H48ClN3O7/c1-3-51-38(48)25-45-41(49)44-24-30-5-4-6-34(23-30)31-11-13-33(14-12-31)40-52-37(28(2)39(53-40)32-9-7-29(27-47)8-10-32)26-46-21-19-42(50,20-22-46)35-15-17-36(43)18-16-35/h4-18,23,28,37,39-40,47,50H,3,19-22,24-27H2,1-2H3,(H2,44,45,49)/t28-,37+,39?,40+/m1/s1
InChIKeyWUJFDDNIBYDXAE-QFHBRURSSA-N
MW742.31 g/mol
LogP6.64
Rot. Bonds12

About 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

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 (PubChem CID 6692387) has the molecular formula C42H48ClN3O7 and a molecular weight of 742.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID6692387
Molecular FormulaC42H48ClN3O7
Molecular Weight742.31 g/mol
Exact Mass741.32
IUPAC Nameethyl 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
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)O3)cc2)c1
InChIInChI=1S/C42H48ClN3O7/c1-3-51-38(48)25-45-41(49)44-24-30-5-4-6-34(23-30)31-11-13-33(14-12-31)40-52-37(28(2)39(53-40)32-9-7-29(27-47)8-10-32)26-46-21-19-42(50,20-22-46)35-15-17-36(43)18-16-35/h4-18,23,28,37,39-40,47,50H,3,19-22,24-27H2,1-2H3,(H2,44,45,49)/t28-,37+,39?,40+/m1/s1
InChIKeyWUJFDDNIBYDXAE-QFHBRURSSA-N
XLogP6.64
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.31
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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]methylcarbamoylamino]acetate
CID 6692364
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-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5043802
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
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
N-[[3-[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]phenyl]methyl]benzenesulfonamide
CID 6686628
1-[[(2S,4S,5R,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6686669
N-[[3-[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]phenyl]methyl]quinoxaline-2-carboxamide
CID 6686632
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
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
ethyl 2-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 6691812
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CNC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)O3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is WUJFDDNIBYDXAE-QFHBRURSSA-N. The full InChI is InChI=1S/C42H48ClN3O7/c1-3-51-38(48)25-45-41(49)44-24-30-5-4-6-34(23-30)31-11-13-33(14-12-31)40-52-37(28(2)39(53-40)32-9-7-29(27-47)8-10-32)26-46-21-19-42(50,20-22-46)35-15-17-36(43)18-16-35/h4-18,23,28,37,39-40,47,50H,3,19-22,24-27H2,1-2H3,(H2,44,45,49)/t28-,37+,39?,40+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 742.31 g/mol, XLogP of 6.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6692387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).