lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide

C44H71LiN4O12S2 — CID 165036358

IUPAClithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide
SMILESC.C.CC(=O)OCC(=O)N1CC[C@H](NS(C)(=O)=O)C1COC1CCC(c2ccccc2)CC1.CS(=O)(=O)N[C@H]1CCN(C(=O)CO)C1COC1CCC(c2ccccc2)CC1.[Li+].[OH-]
InChIInChI=1S/C22H32N2O6S.C20H30N2O5S.2CH4.Li.H2O/c1-16(25)29-15-22(26)24-13-12-20(23-31(2,27)28)21(24)14-30-19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-28(25,26)21-18-11-12-22(20(24)13-23)19(18)14-27-17-9-7-16(8-10-17)15-5-3-2-4-6-15;;;;/h3-7,18-21,23H,8-15H2,1-2H3;2-6,16-19,21,23H,7-14H2,1H3;2*1H4;;1H2/q;;;;+1;/p-1/t18?,19?,20-,21?;16?,17?,18-,19?;;;;/m00..../s1
InChIKeyNKZJHHMLJLIDMG-MKECLZACSA-M
MW919.14 g/mol
LogP1.15
Rot. Bonds15

About lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide

lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide (PubChem CID 165036358) has the molecular formula C44H71LiN4O12S2 and a molecular weight of 919.14 g/mol. Its IUPAC name is lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide.

Molecular Properties

Compound Namelithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide
PubChem CID165036358
Molecular FormulaC44H71LiN4O12S2
Molecular Weight919.14 g/mol
Exact Mass918.47
IUPAC Namelithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide
SMILESC.C.CC(=O)OCC(=O)N1CC[C@H](NS(C)(=O)=O)C1COC1CCC(c2ccccc2)CC1.CS(=O)(=O)N[C@H]1CCN(C(=O)CO)C1COC1CCC(c2ccccc2)CC1.[Li+].[OH-]
InChIInChI=1S/C22H32N2O6S.C20H30N2O5S.2CH4.Li.H2O/c1-16(25)29-15-22(26)24-13-12-20(23-31(2,27)28)21(24)14-30-19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-28(25,26)21-18-11-12-22(20(24)13-23)19(18)14-27-17-9-7-16(8-10-17)15-5-3-2-4-6-15;;;;/h3-7,18-21,23H,8-15H2,1-2H3;2-6,16-19,21,23H,7-14H2,1H3;2*1H4;;1H2/q;;;;+1;/p-1/t18?,19?,20-,21?;16?,17?,18-,19?;;;;/m00..../s1
InChIKeyNKZJHHMLJLIDMG-MKECLZACSA-M
XLogP1.15
TPSA227.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide with MolForge

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Related Compounds

3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(3,3,3-trifluoropropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 146620233
[2-[(2R,3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate
CID 155065254
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
2,2-difluoroethanol;2,2-difluoroethyl (3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate;methane;N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 164993046
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-[2-(1,3-thiazol-2-yl)acetyl]piperidin-3-yl]methanesulfonamide
CID 130310216
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601

Frequently Asked Questions

What is the IUPAC name of lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide?
The IUPAC name of lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide (CID 165036358) is lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide.
What is the SMILES notation for lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide?
The canonical SMILES for lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide is C.C.CC(=O)OCC(=O)N1CC[C@H](NS(C)(=O)=O)C1COC1CCC(c2ccccc2)CC1.CS(=O)(=O)N[C@H]1CCN(C(=O)CO)C1COC1CCC(c2ccccc2)CC1.[Li+].[OH-].
What is the InChIKey of lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide?
The InChIKey is NKZJHHMLJLIDMG-MKECLZACSA-M. The full InChI is InChI=1S/C22H32N2O6S.C20H30N2O5S.2CH4.Li.H2O/c1-16(25)29-15-22(26)24-13-12-20(23-31(2,27)28)21(24)14-30-19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-28(25,26)21-18-11-12-22(20(24)13-23)19(18)14-27-17-9-7-16(8-10-17)15-5-3-2-4-6-15;;;;/h3-7,18-21,23H,8-15H2,1-2H3;2-6,16-19,21,23H,7-14H2,1H3;2*1H4;;1H2/q;;;;+1;/p-1/t18?,19?,20-,21?;16?,17?,18-,19?;;;;/m00..../s1.
What are the key properties of lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide?
lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide has a molecular weight of 919.14 g/mol, XLogP of 1.15, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-[(3S)-1-(2-hydroxyacetyl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide;methane;[2-[(3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl] acetate;hydroxide is sourced from PubChem (CID 165036358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).