2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide

C36H49N3O4S — CID 132639141

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C36H49N3O4S/c1-3-33(35(41)37-31-12-8-5-9-13-31)38(24-26-10-6-4-7-11-26)34(40)25-39(44(2,42)43)32-16-14-30(15-17-32)36-21-27-18-28(22-36)20-29(19-27)23-36/h4,6-7,10-11,14-17,27-29,31,33H,3,5,8-9,12-13,18-25H2,1-2H3,(H,37,41)
InChIKeyCBCWBIILIVUMBR-UHFFFAOYSA-N
MW619.87 g/mol
LogP6.18
Rot. Bonds11

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide (PubChem CID 132639141) has the molecular formula C36H49N3O4S and a molecular weight of 619.87 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
PubChem CID132639141
Molecular FormulaC36H49N3O4S
Molecular Weight619.87 g/mol
Exact Mass619.34
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C36H49N3O4S/c1-3-33(35(41)37-31-12-8-5-9-13-31)38(24-26-10-6-4-7-11-26)34(40)25-39(44(2,42)43)32-16-14-30(15-17-32)36-21-27-18-28(22-36)20-29(19-27)23-36/h4,6-7,10-11,14-17,27-29,31,33H,3,5,8-9,12-13,18-25H2,1-2H3,(H,37,41)
InChIKeyCBCWBIILIVUMBR-UHFFFAOYSA-N
XLogP6.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.87
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100573960
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642241
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 132634137
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598024
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643341
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643929
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603548
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132617494
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579476
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645702
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide (CID 132639141) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
The InChIKey is CBCWBIILIVUMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O4S/c1-3-33(35(41)37-31-12-8-5-9-13-31)38(24-26-10-6-4-7-11-26)34(40)25-39(44(2,42)43)32-16-14-30(15-17-32)36-21-27-18-28(22-36)20-29(19-27)23-36/h4,6-7,10-11,14-17,27-29,31,33H,3,5,8-9,12-13,18-25H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide has a molecular weight of 619.87 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132639141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).