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

C36H43N3O4S — CID 100661114

IUPAC(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C36H43N3O4S/c1-37-35(41)33(20-26-9-5-3-6-10-26)38(24-27-11-7-4-8-12-27)34(40)25-39(44(2,42)43)32-15-13-31(14-16-32)36-21-28-17-29(22-36)19-30(18-28)23-36/h3-16,28-30,33H,17-25H2,1-2H3,(H,37,41)/t28?,29?,30?,33-,36?/m0/s1
InChIKeyBSTYVIBPFMGUEW-GGFKUZNSSA-N
MW613.82 g/mol
LogP5.31
Rot. Bonds11

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

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide (PubChem CID 100661114) has the molecular formula C36H43N3O4S and a molecular weight of 613.82 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
PubChem CID100661114
Molecular FormulaC36H43N3O4S
Molecular Weight613.82 g/mol
Exact Mass613.30
IUPAC Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C36H43N3O4S/c1-37-35(41)33(20-26-9-5-3-6-10-26)38(24-27-11-7-4-8-12-27)34(40)25-39(44(2,42)43)32-15-13-31(14-16-32)36-21-28-17-29(22-36)19-30(18-28)23-36/h3-16,28-30,33H,17-25H2,1-2H3,(H,37,41)/t28?,29?,30?,33-,36?/m0/s1
InChIKeyBSTYVIBPFMGUEW-GGFKUZNSSA-N
XLogP5.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640359
(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-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192194
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642851
(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]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234368
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200745
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642850
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100595346
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
(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]-benzylamino]-N-cyclohexylbutanamide
CID 132639141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide (CID 100661114) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)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]-benzylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is BSTYVIBPFMGUEW-GGFKUZNSSA-N. The full InChI is InChI=1S/C36H43N3O4S/c1-37-35(41)33(20-26-9-5-3-6-10-26)38(24-27-11-7-4-8-12-27)34(40)25-39(44(2,42)43)32-15-13-31(14-16-32)36-21-28-17-29(22-36)19-30(18-28)23-36/h3-16,28-30,33H,17-25H2,1-2H3,(H,37,41)/t28?,29?,30?,33-,36?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 613.82 g/mol, XLogP of 5.31, 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]-benzylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100661114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).