(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C33H44FN3O4S — CID 100722307

IUPAC(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H44FN3O4S/c1-22(2)19-35-32(39)23(3)36(20-27-7-5-6-8-30(27)34)31(38)21-37(42(4,40)41)29-11-9-28(10-12-29)33-16-24-13-25(17-33)15-26(14-24)18-33/h5-12,22-26H,13-21H2,1-4H3,(H,35,39)/t23-,24?,25?,26?,33?/m0/s1
InChIKeyHKOGYPGUMYPEJG-ZAGMWPBVSA-N
MW597.80 g/mol
LogP5.25
Rot. Bonds11

About (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100722307) has the molecular formula C33H44FN3O4S and a molecular weight of 597.80 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100722307
Molecular FormulaC33H44FN3O4S
Molecular Weight597.80 g/mol
Exact Mass597.30
IUPAC Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H44FN3O4S/c1-22(2)19-35-32(39)23(3)36(20-27-7-5-6-8-30(27)34)31(38)21-37(42(4,40)41)29-11-9-28(10-12-29)33-16-24-13-25(17-33)15-26(14-24)18-33/h5-12,22-26H,13-21H2,1-4H3,(H,35,39)/t23-,24?,25?,26?,33?/m0/s1
InChIKeyHKOGYPGUMYPEJG-ZAGMWPBVSA-N
XLogP5.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627817
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642850
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205012
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132691805
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100720970
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205312
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 132634137
2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205219
2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133205252
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100519717
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100722307) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is HKOGYPGUMYPEJG-ZAGMWPBVSA-N. The full InChI is InChI=1S/C33H44FN3O4S/c1-22(2)19-35-32(39)23(3)36(20-27-7-5-6-8-30(27)34)31(38)21-37(42(4,40)41)29-11-9-28(10-12-29)33-16-24-13-25(17-33)15-26(14-24)18-33/h5-12,22-26H,13-21H2,1-4H3,(H,35,39)/t23-,24?,25?,26?,33?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 597.80 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100722307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).