methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate

C35H48ClN3O6S — CID 149371156

IUPACmethyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H]1CCCC[C@@H]1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C35H48ClN3O6S/c1-44-35(41)38-34(33(27-17-21-45-22-18-27)26-11-14-29(36)15-12-26)32(40)23-28-8-6-5-7-25(28)13-16-30-24-37-19-20-39(30)46(42,43)31-9-3-2-4-10-31/h2-4,9-12,14-15,25,27-28,30,33-34,37H,5-8,13,16-24H2,1H3,(H,38,41)/t25-,28-,30+,33?,34-/m1/s1
InChIKeyYJVFZLHXYIZSFB-CZGKZSCVSA-N
MW674.30 g/mol
LogP5.78
Rot. Bonds12

About methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate

methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate (PubChem CID 149371156) has the molecular formula C35H48ClN3O6S and a molecular weight of 674.30 g/mol. Its IUPAC name is methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
PubChem CID149371156
Molecular FormulaC35H48ClN3O6S
Molecular Weight674.30 g/mol
Exact Mass673.30
IUPAC Namemethyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H]1CCCC[C@@H]1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C35H48ClN3O6S/c1-44-35(41)38-34(33(27-17-21-45-22-18-27)26-11-14-29(36)15-12-26)32(40)23-28-8-6-5-7-25(28)13-16-30-24-37-19-20-39(30)46(42,43)31-9-3-2-4-10-31/h2-4,9-12,14-15,25,27-28,30,33-34,37H,5-8,13,16-24H2,1H3,(H,38,41)/t25-,28-,30+,33?,34-/m1/s1
InChIKeyYJVFZLHXYIZSFB-CZGKZSCVSA-N
XLogP5.78
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.30
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
CID 121378016
[(2S,3R)-1-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]-methylcarbamic acid
CID 146619746
methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 123981162
(2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide
CID 144781654
(2S)-1-(benzenesulfonyl)-2-[2-[(1S,2R)-2-methylcyclohexyl]ethyl]piperazine
CID 154927789
methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
CID 154927529
methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate
CID 158295238
methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 154927751
methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 154927765
methyl N-[(1R,2S)-4-[3-fluoro-2-[2-[(2S,6R)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
CID 159434372
2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
CID 123294452
methyl N-[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate
CID 118374458

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate (CID 149371156) is methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H]1CCCC[C@@H]1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?
The InChIKey is YJVFZLHXYIZSFB-CZGKZSCVSA-N. The full InChI is InChI=1S/C35H48ClN3O6S/c1-44-35(41)38-34(33(27-17-21-45-22-18-27)26-11-14-29(36)15-12-26)32(40)23-28-8-6-5-7-25(28)13-16-30-24-37-19-20-39(30)46(42,43)31-9-3-2-4-10-31/h2-4,9-12,14-15,25,27-28,30,33-34,37H,5-8,13,16-24H2,1H3,(H,38,41)/t25-,28-,30+,33?,34-/m1/s1.
What are the key properties of methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate?
methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate has a molecular weight of 674.30 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 149371156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).