(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride

C35H50ClN3O5S — CID 158332080

IUPAC(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
SMILESCC[C@@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC)C(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C35H49N3O5S.ClH/c1-5-30(37-35(41)34(36-4)33(28-13-8-6-9-14-28)29-15-10-7-11-16-29)17-12-18-31(25-40)38(23-26(2)3)44(42,43)32-21-19-27(24-39)20-22-32;/h6-11,13-16,19-22,26,30-31,33-34,36,39-40H,5,12,17-18,23-25H2,1-4H3,(H,37,41);1H/t30-,31-,34-;/m0./s1
InChIKeyQEYNZKOQZSWNQM-KKWSDGKTSA-N
MW660.32 g/mol
LogP5.09
Rot. Bonds18

About (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride

(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride (PubChem CID 158332080) has the molecular formula C35H50ClN3O5S and a molecular weight of 660.32 g/mol. Its IUPAC name is (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
PubChem CID158332080
Molecular FormulaC35H50ClN3O5S
Molecular Weight660.32 g/mol
Exact Mass659.32
IUPAC Name(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
SMILESCC[C@@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC)C(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C35H49N3O5S.ClH/c1-5-30(37-35(41)34(36-4)33(28-13-8-6-9-14-28)29-15-10-7-11-16-29)17-12-18-31(25-40)38(23-26(2)3)44(42,43)32-21-19-27(24-39)20-22-32;/h6-11,13-16,19-22,26,30-31,33-34,36,39-40H,5,12,17-18,23-25H2,1-4H3,(H,37,41);1H/t30-,31-,34-;/m0./s1
InChIKeyQEYNZKOQZSWNQM-KKWSDGKTSA-N
XLogP5.09
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.32
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride with MolForge

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Related Compounds

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
(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide
CID 68718063
(2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide
CID 59280416
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
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
(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 514014
N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide
CID 18009054
(2S)-N-[(5S)-5-[[4-(aminomethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(1-methoxyethenylamino)-3,3-diphenylpropanamide
CID 89047368
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
(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
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide
CID 513998
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
The IUPAC name of (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) is (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride is CC[C@@H](CCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](NC)C(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
The InChIKey is QEYNZKOQZSWNQM-KKWSDGKTSA-N. The full InChI is InChI=1S/C35H49N3O5S.ClH/c1-5-30(37-35(41)34(36-4)33(28-13-8-6-9-14-28)29-15-10-7-11-16-29)17-12-18-31(25-40)38(23-26(2)3)44(42,43)32-21-19-27(24-39)20-22-32;/h6-11,13-16,19-22,26,30-31,33-34,36,39-40H,5,12,17-18,23-25H2,1-4H3,(H,37,41);1H/t30-,31-,34-;/m0./s1.
What are the key properties of (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride?
(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride has a molecular weight of 660.32 g/mol, XLogP of 5.09, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride is sourced from PubChem (CID 158332080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).