4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid

C26H36ClF2N3O5 — CID 90282189

IUPAC4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C26H36ClF2N3O5/c1-16-13-31(14-19-18(22(28)29)6-5-7-20(19)27)15-26(16,12-21(33)37-25(2,3)4)23(34)30-17-8-10-32(11-9-17)24(35)36/h5-7,16-17,22H,8-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,26+/m0/s1
InChIKeyCINKPBFNNLWMEF-YHAMSUFESA-N
MW544.04 g/mol
LogP4.71
Rot. Bonds7

About 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid

4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 90282189) has the molecular formula C26H36ClF2N3O5 and a molecular weight of 544.04 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID90282189
Molecular FormulaC26H36ClF2N3O5
Molecular Weight544.04 g/mol
Exact Mass543.23
IUPAC Name4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C26H36ClF2N3O5/c1-16-13-31(14-19-18(22(28)29)6-5-7-20(19)27)15-26(16,12-21(33)37-25(2,3)4)23(34)30-17-8-10-32(11-9-17)24(35)36/h5-7,16-17,22H,8-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,26+/m0/s1
InChIKeyCINKPBFNNLWMEF-YHAMSUFESA-N
XLogP4.71
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.04
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[(3R,4S)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
CID 71293745
tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
CID 90282228
tert-butyl 4-[[(3R,4S)-1-benzyl-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 71293658
2-[(3R,4S)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293643
2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293711
2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293798
2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 118658600
2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
CID 118621197
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 90282189) is 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid is C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is CINKPBFNNLWMEF-YHAMSUFESA-N. The full InChI is InChI=1S/C26H36ClF2N3O5/c1-16-13-31(14-19-18(22(28)29)6-5-7-20(19)27)15-26(16,12-21(33)37-25(2,3)4)23(34)30-17-8-10-32(11-9-17)24(35)36/h5-7,16-17,22H,8-15H2,1-4H3,(H,30,34)(H,35,36)/t16-,26+/m0/s1.
What are the key properties of 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid?
4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 544.04 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 90282189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).