2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C38H45Cl2N3O4S — CID 133200745

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C38H45Cl2N3O4S/c1-3-16-41-37(45)35(20-26-8-5-4-6-9-26)42(24-32-33(39)10-7-11-34(32)40)36(44)25-43(48(2,46)47)31-14-12-30(13-15-31)38-21-27-17-28(22-38)19-29(18-27)23-38/h4-15,27-29,35H,3,16-25H2,1-2H3,(H,41,45)
InChIKeyDWYTXEDOLSBCQZ-UHFFFAOYSA-N
MW710.77 g/mol
LogP7.39
Rot. Bonds13

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133200745) has the molecular formula C38H45Cl2N3O4S and a molecular weight of 710.77 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133200745
Molecular FormulaC38H45Cl2N3O4S
Molecular Weight710.77 g/mol
Exact Mass709.25
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C38H45Cl2N3O4S/c1-3-16-41-37(45)35(20-26-8-5-4-6-9-26)42(24-32-33(39)10-7-11-34(32)40)36(44)25-43(48(2,46)47)31-14-12-30(13-15-31)38-21-27-17-28(22-38)19-29(18-27)23-38/h4-15,27-29,35H,3,16-25H2,1-2H3,(H,41,45)
InChIKeyDWYTXEDOLSBCQZ-UHFFFAOYSA-N
XLogP7.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.77
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110713
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200666
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567789
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100661114
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200670
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100595346
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642851
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100700767
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092053
(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-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574541
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 133200745) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)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]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is DWYTXEDOLSBCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45Cl2N3O4S/c1-3-16-41-37(45)35(20-26-8-5-4-6-9-26)42(24-32-33(39)10-7-11-34(32)40)36(44)25-43(48(2,46)47)31-14-12-30(13-15-31)38-21-27-17-28(22-38)19-29(18-27)23-38/h4-15,27-29,35H,3,16-25H2,1-2H3,(H,41,45).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 710.77 g/mol, XLogP of 7.39, 13 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]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133200745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).