2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C37H51N3O5S — CID 132643341

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C37H51N3O5S/c1-4-34(36(42)38-31-8-6-5-7-9-31)39(24-26-10-16-33(45-2)17-11-26)35(41)25-40(46(3,43)44)32-14-12-30(13-15-32)37-21-27-18-28(22-37)20-29(19-27)23-37/h10-17,27-29,31,34H,4-9,18-25H2,1-3H3,(H,38,42)
InChIKeyRSYRYVMPHXQWFP-UHFFFAOYSA-N
MW649.90 g/mol
LogP6.19
Rot. Bonds12

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132643341) has the molecular formula C37H51N3O5S and a molecular weight of 649.90 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132643341
Molecular FormulaC37H51N3O5S
Molecular Weight649.90 g/mol
Exact Mass649.35
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C37H51N3O5S/c1-4-34(36(42)38-31-8-6-5-7-9-31)39(24-26-10-16-33(45-2)17-11-26)35(41)25-40(46(3,43)44)32-14-12-30(13-15-32)37-21-27-18-28(22-37)20-29(19-27)23-37/h10-17,27-29,31,34H,4-9,18-25H2,1-3H3,(H,38,42)
InChIKeyRSYRYVMPHXQWFP-UHFFFAOYSA-N
XLogP6.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.90
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(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-propan-2-ylbutanamide
CID 132752230
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642241
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132621579
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579476
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645702
(2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100596279
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526866
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100573960
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526874
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]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132643341) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)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]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is RSYRYVMPHXQWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O5S/c1-4-34(36(42)38-31-8-6-5-7-9-31)39(24-26-10-16-33(45-2)17-11-26)35(41)25-40(46(3,43)44)32-14-12-30(13-15-32)37-21-27-18-28(22-37)20-29(19-27)23-37/h10-17,27-29,31,34H,4-9,18-25H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 649.90 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132643341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).