(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

C36H46F2N4O7S — CID 59890945

IUPAC(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
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1ccc(F)cc1F)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C36H46F2N4O7S/c1-23(2)20-42(50(46,47)27-13-14-31-32(17-27)49-22-48-31)21-30(43)29(15-24-9-7-6-8-10-24)40-35(45)34(36(3,4)5)41-33(44)19-39-18-25-11-12-26(37)16-28(25)38/h6-14,16-17,23,29-30,34,39,43H,15,18-22H2,1-5H3,(H,40,45)(H,41,44)/t29-,30+,34+/m0/s1
InChIKeyDIZFIPSOFGYWAD-YIQDYSAESA-N
MW716.85 g/mol
LogP3.75
Rot. Bonds16

About (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

(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 (PubChem CID 59890945) has the molecular formula C36H46F2N4O7S and a molecular weight of 716.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59890945
Molecular FormulaC36H46F2N4O7S
Molecular Weight716.85 g/mol
Exact Mass716.31
IUPAC Name(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
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1ccc(F)cc1F)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C36H46F2N4O7S/c1-23(2)20-42(50(46,47)27-13-14-31-32(17-27)49-22-48-31)21-30(43)29(15-24-9-7-6-8-10-24)40-35(45)34(36(3,4)5)41-33(44)19-39-18-25-11-12-26(37)16-28(25)38/h6-14,16-17,23,29-30,34,39,43H,15,18-22H2,1-5H3,(H,40,45)(H,41,44)/t29-,30+,34+/m0/s1
InChIKeyDIZFIPSOFGYWAD-YIQDYSAESA-N
XLogP3.75
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.85
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
(2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride
CID 157218962
(2S)-N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-3,3-dimethylbutanamide;(2S)-2-[[2-[(2,5-difluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 160834884
N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 10122786
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
(2S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanamide
CID 11767221
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
CID 59973460
CID 59973460
(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
CID 54550060
(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
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 22142349
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNCc1ccc(F)cc1F)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (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?
The InChIKey is DIZFIPSOFGYWAD-YIQDYSAESA-N. The full InChI is InChI=1S/C36H46F2N4O7S/c1-23(2)20-42(50(46,47)27-13-14-31-32(17-27)49-22-48-31)21-30(43)29(15-24-9-7-6-8-10-24)40-35(45)34(36(3,4)5)41-33(44)19-39-18-25-11-12-26(37)16-28(25)38/h6-14,16-17,23,29-30,34,39,43H,15,18-22H2,1-5H3,(H,40,45)(H,41,44)/t29-,30+,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 716.85 g/mol, XLogP of 3.75, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59890945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).