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

C34H45N3O4S — CID 132634137

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H45N3O4S/c1-24(33(39)35-30-10-6-7-11-30)36(22-25-8-4-3-5-9-25)32(38)23-37(42(2,40)41)31-14-12-29(13-15-31)34-19-26-16-27(20-34)18-28(17-26)21-34/h3-5,8-9,12-15,24,26-28,30H,6-7,10-11,16-23H2,1-2H3,(H,35,39)
InChIKeyYOUZSFHYGXALOA-UHFFFAOYSA-N
MW591.82 g/mol
LogP5.40
Rot. Bonds10

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

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide (PubChem CID 132634137) has the molecular formula C34H45N3O4S and a molecular weight of 591.82 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
PubChem CID132634137
Molecular FormulaC34H45N3O4S
Molecular Weight591.82 g/mol
Exact Mass591.31
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H45N3O4S/c1-24(33(39)35-30-10-6-7-11-30)36(22-25-8-4-3-5-9-25)32(38)23-37(42(2,40)41)31-14-12-29(13-15-31)34-19-26-16-27(20-34)18-28(17-26)21-34/h3-5,8-9,12-15,24,26-28,30H,6-7,10-11,16-23H2,1-2H3,(H,35,39)
InChIKeyYOUZSFHYGXALOA-UHFFFAOYSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.82
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132639139
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100573960
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100519717
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100504433
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603548
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177421
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642241
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132619617
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide (CID 132634137) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)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-cyclopentylpropanamide?
The InChIKey is YOUZSFHYGXALOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4S/c1-24(33(39)35-30-10-6-7-11-30)36(22-25-8-4-3-5-9-25)32(38)23-37(42(2,40)41)31-14-12-29(13-15-31)34-19-26-16-27(20-34)18-28(17-26)21-34/h3-5,8-9,12-15,24,26-28,30H,6-7,10-11,16-23H2,1-2H3,(H,35,39).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide has a molecular weight of 591.82 g/mol, XLogP of 5.40, 10 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-cyclopentylpropanamide is sourced from PubChem (CID 132634137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).