2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C38H50F2N4O5S — CID 20828425

IUPAC2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(NC(=O)CNC2(c3cc(F)cc(F)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C38H50F2N4O5S/c1-25(2)23-44(50(48,49)31-14-12-26(3)13-15-31)24-33(45)32(18-27-10-8-7-9-11-27)42-36(47)35(37(4,5)6)43-34(46)22-41-38(16-17-38)28-19-29(39)21-30(40)20-28/h7-15,19-21,25,32-33,35,41,45H,16-18,22-24H2,1-6H3,(H,42,47)(H,43,46)
InChIKeyVNMDJANAXGNKIG-UHFFFAOYSA-N
MW712.90 g/mol
LogP4.82
Rot. Bonds16

About 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 20828425) has the molecular formula C38H50F2N4O5S and a molecular weight of 712.90 g/mol. Its IUPAC name is 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
PubChem CID20828425
Molecular FormulaC38H50F2N4O5S
Molecular Weight712.90 g/mol
Exact Mass712.35
IUPAC Name2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(NC(=O)CNC2(c3cc(F)cc(F)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C38H50F2N4O5S/c1-25(2)23-44(50(48,49)31-14-12-26(3)13-15-31)24-33(45)32(18-27-10-8-7-9-11-27)42-36(47)35(37(4,5)6)43-34(46)22-41-38(16-17-38)28-19-29(39)21-30(40)20-28/h7-15,19-21,25,32-33,35,41,45H,16-18,22-24H2,1-6H3,(H,42,47)(H,43,46)
InChIKeyVNMDJANAXGNKIG-UHFFFAOYSA-N
XLogP4.82
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.90
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide
CID 10349727
N-[4-[(7-amino-6-methylnaphthalen-2-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3-methyl-3-methylsulfanylbutanamide
CID 20828450
2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 21337029
tert-butyl N-[1-(3-fluorophenyl)cyclopropyl]-N-[2-[[1-[[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 20828455
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989
(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 87193381
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 59063002
(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide
CID 59890945
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 58359226
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 18537552
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10122589
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 20828425) is 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is Cc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(NC(=O)CNC2(c3cc(F)cc(F)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is VNMDJANAXGNKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F2N4O5S/c1-25(2)23-44(50(48,49)31-14-12-26(3)13-15-31)24-33(45)32(18-27-10-8-7-9-11-27)42-36(47)35(37(4,5)6)43-34(46)22-41-38(16-17-38)28-19-29(39)21-30(40)20-28/h7-15,19-21,25,32-33,35,41,45H,16-18,22-24H2,1-6H3,(H,42,47)(H,43,46).
What are the key properties of 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?
2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 712.90 g/mol, XLogP of 4.82, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]-N-[3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 20828425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).