(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

C41H51N3O4S — CID 100573960

IUPAC(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C41H51N3O4S/c1-49(47,48)44(37-19-17-35(18-20-37)41-25-32-21-33(26-41)23-34(22-32)27-41)29-39(45)43(28-31-13-7-3-8-14-31)38(24-30-11-5-2-6-12-30)40(46)42-36-15-9-4-10-16-36/h2-3,5-8,11-14,17-20,32-34,36,38H,4,9-10,15-16,21-29H2,1H3,(H,42,46)/t32?,33?,34?,38-,41?/m0/s1
InChIKeyGKFPPQSBJQWELS-FABKHVPFSA-N
MW681.94 g/mol
LogP7.01
Rot. Bonds12

About (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100573960) has the molecular formula C41H51N3O4S and a molecular weight of 681.94 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100573960
Molecular FormulaC41H51N3O4S
Molecular Weight681.94 g/mol
Exact Mass681.36
IUPAC Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C41H51N3O4S/c1-49(47,48)44(37-19-17-35(18-20-37)41-25-32-21-33(26-41)23-34(22-32)27-41)29-39(45)43(28-31-13-7-3-8-14-31)38(24-30-11-5-2-6-12-30)40(46)42-36-15-9-4-10-16-36/h2-3,5-8,11-14,17-20,32-34,36,38H,4,9-10,15-16,21-29H2,1H3,(H,42,46)/t32?,33?,34?,38-,41?/m0/s1
InChIKeyGKFPPQSBJQWELS-FABKHVPFSA-N
XLogP7.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.94
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide with MolForge

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Related Compounds

(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]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177421
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212799
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 132634137
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100661114
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192194
(2S)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573038
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083188
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642851
2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175713
(2S)-2-[benzyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (CID 100573960) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is GKFPPQSBJQWELS-FABKHVPFSA-N. The full InChI is InChI=1S/C41H51N3O4S/c1-49(47,48)44(37-19-17-35(18-20-37)41-25-32-21-33(26-41)23-34(22-32)27-41)29-39(45)43(28-31-13-7-3-8-14-31)38(24-30-11-5-2-6-12-30)40(46)42-36-15-9-4-10-16-36/h2-3,5-8,11-14,17-20,32-34,36,38H,4,9-10,15-16,21-29H2,1H3,(H,42,46)/t32?,33?,34?,38-,41?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 681.94 g/mol, XLogP of 7.01, 12 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]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100573960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).