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

C37H43Cl2N5O5S — CID 171342291

IUPAC(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
SMILESCN1CCCN[C@@H](Cc2ccc(S(C)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIInChI=1S/C37H43Cl2N5O5S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)50(2)49)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-,50?/m0/s1
InChIKeyVVNPBFXLGKAIBW-BDZFXUJZSA-N
MW740.75 g/mol
LogP4.07
Rot. Bonds5

About (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone (PubChem CID 171342291) has the molecular formula C37H43Cl2N5O5S and a molecular weight of 740.75 g/mol. Its IUPAC name is (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
PubChem CID171342291
Molecular FormulaC37H43Cl2N5O5S
Molecular Weight740.75 g/mol
Exact Mass739.24
IUPAC Name(1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone
SMILESCN1CCCN[C@@H](Cc2ccc(S(C)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O
InChIInChI=1S/C37H43Cl2N5O5S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)50(2)49)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-,50?/m0/s1
InChIKeyVVNPBFXLGKAIBW-BDZFXUJZSA-N
XLogP4.07
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.75
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone (CID 171342291) is (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]-2,6,10,14,17-pentazatricyclo[15.8.1.018,23]hexacosa-18,20,22-triene-3,11,15,26-tetrone is CN1CCCN[C@@H](Cc2ccc(S(C)=O)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O.
What is the InChIKey of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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 VVNPBFXLGKAIBW-BDZFXUJZSA-N. The full InChI is InChI=1S/C37H43Cl2N5O5S/c1-43-17-5-16-40-27(18-24-8-12-29(13-9-24)50(2)49)21-34(45)42-32-15-11-26-6-3-4-7-33(26)44(37(32)48)23-35(46)41-28(22-36(43)47)19-25-10-14-30(38)31(39)20-25/h3-4,6-10,12-14,20,27-28,32,40H,5,11,15-19,21-23H2,1-2H3,(H,41,46)(H,42,45)/t27-,28+,32-,50?/m0/s1.
What are the key properties of (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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-methylsulfinylphenyl)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 740.75 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,13R)-13-[(3,4-dichlorophenyl)methyl]-10-methyl-5-[(4-methylsulfinylphenyl)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 171342291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).