benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C35H43F2N3O4 — CID 142874188

IUPACbenzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCC1CCN(C(=O)OCc2ccccc2)c2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C35H43F2N3O4/c1-23(41)39-31(17-26-14-28(36)18-29(37)15-26)33(42)21-38-20-27-12-13-40(34(43)44-22-24-8-6-5-7-9-24)32-11-10-25(16-30(27)32)19-35(2,3)4/h5-11,14-16,18,27,31,33,38,42H,12-13,17,19-22H2,1-4H3,(H,39,41)/t27?,31-,33+/m0/s1
InChIKeyKZMREBYLGGZUNN-MYUNVGSTSA-N
MW607.74 g/mol
LogP5.88
Rot. Bonds11

About benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 142874188) has the molecular formula C35H43F2N3O4 and a molecular weight of 607.74 g/mol. Its IUPAC name is benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID142874188
Molecular FormulaC35H43F2N3O4
Molecular Weight607.74 g/mol
Exact Mass607.32
IUPAC Namebenzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCC1CCN(C(=O)OCc2ccccc2)c2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C35H43F2N3O4/c1-23(41)39-31(17-26-14-28(36)18-29(37)15-26)33(42)21-38-20-27-12-13-40(34(43)44-22-24-8-6-5-7-9-24)32-11-10-25(16-30(27)32)19-35(2,3)4/h5-11,14-16,18,27,31,33,38,42H,12-13,17,19-22H2,1-4H3,(H,39,41)/t27?,31-,33+/m0/s1
InChIKeyKZMREBYLGGZUNN-MYUNVGSTSA-N
XLogP5.88
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70331010
benzyl 4-[[(3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-ethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70884041
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
benzyl N-[(2R)-1-[[(2S,3R)-4-(cyclopropylmethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 161058551
benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68534506
[4-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl] benzoate
CID 142874225
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
benzyl 6-ethyl-4-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142904428
benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58759802

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 142874188) is benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCC1CCN(C(=O)OCc2ccccc2)c2ccc(CC(C)(C)C)cc21.
What is the InChIKey of benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KZMREBYLGGZUNN-MYUNVGSTSA-N. The full InChI is InChI=1S/C35H43F2N3O4/c1-23(41)39-31(17-26-14-28(36)18-29(37)15-26)33(42)21-38-20-27-12-13-40(34(43)44-22-24-8-6-5-7-9-24)32-11-10-25(16-30(27)32)19-35(2,3)4/h5-11,14-16,18,27,31,33,38,42H,12-13,17,19-22H2,1-4H3,(H,39,41)/t27?,31-,33+/m0/s1.
What are the key properties of benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]methyl]-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 142874188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).