(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone

C37H44Cl2N6O5S — CID 171356909

IUPAC(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
SMILES[H]N=S(C)(=O)c1ccc(C[C@H]2CC(=O)N[C@H]3CCc4ccccc4N(CC(=O)N[C@H](Cc4ccc(Cl)c(Cl)c4)CC(=O)N(C)CCCN2)C3=O)cc1
InChIInChI=1S/C37H44Cl2N6O5S/c1-44-17-5-16-41-27(18-24-8-12-29(13-9-24)51(2,40)50)21-34(46)43-32-15-11-26-6-3-4-7-33(26)45(37(32)49)23-35(47)42-28(22-36(44)48)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40-41H,5,11,15-19,21-23H2,1-2H3,(H,42,47)(H,43,46)/t27-,28+,32-,51?/m0/s1
InChIKeyRBEMVAOMAZYORX-YCAMTLLZSA-N
MW755.77 g/mol
LogP4.36
Rot. Bonds5

About (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone

(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone (PubChem CID 171356909) has the molecular formula C37H44Cl2N6O5S and a molecular weight of 755.77 g/mol. Its IUPAC name is (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone.

Molecular Properties

Compound Name(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
PubChem CID171356909
Molecular FormulaC37H44Cl2N6O5S
Molecular Weight755.77 g/mol
Exact Mass754.25
IUPAC Name(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
SMILES[H]N=S(C)(=O)c1ccc(C[C@H]2CC(=O)N[C@H]3CCc4ccccc4N(CC(=O)N[C@H](Cc4ccc(Cl)c(Cl)c4)CC(=O)N(C)CCCN2)C3=O)cc1
InChIInChI=1S/C37H44Cl2N6O5S/c1-44-17-5-16-41-27(18-24-8-12-29(13-9-24)51(2,40)50)21-34(46)43-32-15-11-26-6-3-4-7-33(26)45(37(32)49)23-35(47)42-28(22-36(44)48)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40-41H,5,11,15-19,21-23H2,1-2H3,(H,42,47)(H,43,46)/t27-,28+,32-,51?/m0/s1
InChIKeyRBEMVAOMAZYORX-YCAMTLLZSA-N
XLogP4.36
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.77
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone?
The IUPAC name of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone (CID 171356909) is (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone.
What is the SMILES notation for (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone?
The canonical SMILES for (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone is [H]N=S(C)(=O)c1ccc(C[C@H]2CC(=O)N[C@H]3CCc4ccccc4N(CC(=O)N[C@H](Cc4ccc(Cl)c(Cl)c4)CC(=O)N(C)CCCN2)C3=O)cc1.
What is the InChIKey of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone?
The InChIKey is RBEMVAOMAZYORX-YCAMTLLZSA-N. The full InChI is InChI=1S/C37H44Cl2N6O5S/c1-44-17-5-16-41-27(18-24-8-12-29(13-9-24)51(2,40)50)21-34(46)43-32-15-11-26-6-3-4-7-33(26)45(37(32)49)23-35(47)42-28(22-36(44)48)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40-41H,5,11,15-19,21-23H2,1-2H3,(H,42,47)(H,43,46)/t27-,28+,32-,51?/m0/s1.
What are the key properties of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone?
(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone has a molecular weight of 755.77 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[[4-(methylsulfonimidoyl)phenyl]methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone is sourced from PubChem (CID 171356909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).