2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid

C25H38N2O8S — CID 164579972

IUPAC2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)CS(=O)(=O)N[C@H]1CCN[C@H]1COC1CCC(c2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C25H38N2O8S/c1-25(2,3)35-24(30)16-36(31,32)27-20-12-13-26-21(20)14-33-18-10-8-17(9-11-18)19-6-4-5-7-22(19)34-15-23(28)29/h4-7,17-18,20-21,26-27H,8-16H2,1-3H3,(H,28,29)/t17?,18?,20-,21-/m0/s1
InChIKeyAXLQUNXHFGTXLH-RQWVFBBXSA-N
MW526.65 g/mol
LogP2.18
Rot. Bonds11

About 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid

2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid (PubChem CID 164579972) has the molecular formula C25H38N2O8S and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid
PubChem CID164579972
Molecular FormulaC25H38N2O8S
Molecular Weight526.65 g/mol
Exact Mass526.23
IUPAC Name2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)CS(=O)(=O)N[C@H]1CCN[C@H]1COC1CCC(c2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C25H38N2O8S/c1-25(2,3)35-24(30)16-36(31,32)27-20-12-13-26-21(20)14-33-18-10-8-17(9-11-18)19-6-4-5-7-22(19)34-15-23(28)29/h4-7,17-18,20-21,26-27H,8-16H2,1-3H3,(H,28,29)/t17?,18?,20-,21-/m0/s1
InChIKeyAXLQUNXHFGTXLH-RQWVFBBXSA-N
XLogP2.18
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[4-[(3-hydroxypiperidin-2-yl)methoxy]cyclohexyl]phenoxy]acetic acid
CID 170605373
(2R)-2-[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoic acid
CID 156687869
tert-butyl N-[2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]carbamate
CID 154681381
N-[(2R,3S)-2-[[4-(2-ethoxyphenyl)cyclohexyl]oxymethyl]azepan-3-yl]methanesulfonamide
CID 167278743
N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155054694
ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
CID 175829005
N-[(2R,3S)-2-[[4-(2-propan-2-yloxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 156747246
2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid
CID 166100449
N-[(2R,3S)-2-[[4-[2-[(2S)-butan-2-yl]oxyphenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 167117772
N',N'-dimethyl-N-[(2R,3S)-2-[[4-[2-(2-oxoethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]oxamide
CID 166100538
2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
CID 59192533
CID 59192533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid (CID 164579972) is 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid is CC(C)(C)OC(=O)CS(=O)(=O)N[C@H]1CCN[C@H]1COC1CCC(c2ccccc2OCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid?
The InChIKey is AXLQUNXHFGTXLH-RQWVFBBXSA-N. The full InChI is InChI=1S/C25H38N2O8S/c1-25(2,3)35-24(30)16-36(31,32)27-20-12-13-26-21(20)14-33-18-10-8-17(9-11-18)19-6-4-5-7-22(19)34-15-23(28)29/h4-7,17-18,20-21,26-27H,8-16H2,1-3H3,(H,28,29)/t17?,18?,20-,21-/m0/s1.
What are the key properties of 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid?
2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid has a molecular weight of 526.65 g/mol, XLogP of 2.18, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid is sourced from PubChem (CID 164579972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).