methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate

C36H47F2N3O7S — CID 25257102

IUPACmethyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate
SMILESCC[C@@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H47F2N3O7S/c1-5-30(7-6-8-31(23-43)41(21-24(2)3)49(46,47)32-19-9-25(22-42)10-20-32)39-35(44)34(40-36(45)48-4)33(26-11-15-28(37)16-12-26)27-13-17-29(38)18-14-27/h9-20,24,30-31,33-34,42-43H,5-8,21-23H2,1-4H3,(H,39,44)(H,40,45)/t30-,31-,34-/m0/s1
InChIKeyKZNKGZAYOIAEIV-JHFJJOSTSA-N
MW703.85 g/mol
LogP5.09
Rot. Bonds18

About methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate

methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 25257102) has the molecular formula C36H47F2N3O7S and a molecular weight of 703.85 g/mol. Its IUPAC name is methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate
PubChem CID25257102
Molecular FormulaC36H47F2N3O7S
Molecular Weight703.85 g/mol
Exact Mass703.31
IUPAC Namemethyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate
SMILESCC[C@@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H47F2N3O7S/c1-5-30(7-6-8-31(23-43)41(21-24(2)3)49(46,47)32-19-9-25(22-42)10-20-32)39-35(44)34(40-36(45)48-4)33(26-11-15-28(37)16-12-26)27-13-17-29(38)18-14-27/h9-20,24,30-31,33-34,42-43H,5-8,21-23H2,1-4H3,(H,39,44)(H,40,45)/t30-,31-,34-/m0/s1
InChIKeyKZNKGZAYOIAEIV-JHFJJOSTSA-N
XLogP5.09
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
CID 158332080
methyl N-[(2S)-1-[[(1R,5S)-1-cyclopropyl-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]hexyl]amino]-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 25256879
methyl N-[1-[[6-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 74437405
methyl N-[(2S)-1-[[(3R,7S)-7-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-8-hydroxy-2-methyloctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 25256873
pyridin-4-ylmethyl N-[(2S)-1-[[(3S,7S)-7-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-8-hydroxyoctan-3-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 59280335
(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide
CID 68718063
(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide
CID 89047368
tert-butyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 15958360
(2S)-2-[[hydroxy(methoxy)methyl]amino]-3,3-diphenyl-N-[(2R,6S)-1,1,1-trifluoro-7-hydroxy-6-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]heptan-2-yl]propanamide
CID 162600337
(2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide
CID 59280416
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 514014
[1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
CID 18009065

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate (CID 25257102) is methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate is CC[C@@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate?
The InChIKey is KZNKGZAYOIAEIV-JHFJJOSTSA-N. The full InChI is InChI=1S/C36H47F2N3O7S/c1-5-30(7-6-8-31(23-43)41(21-24(2)3)49(46,47)32-19-9-25(22-42)10-20-32)39-35(44)34(40-36(45)48-4)33(26-11-15-28(37)16-12-26)27-13-17-29(38)18-14-27/h9-20,24,30-31,33-34,42-43H,5-8,21-23H2,1-4H3,(H,39,44)(H,40,45)/t30-,31-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 703.85 g/mol, XLogP of 5.09, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1,1-bis(4-fluorophenyl)-3-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25257102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).