(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C33H45N3O4S — CID 69412111

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 69412111) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 69412111
• Molecular Formula: C33H45N3O4S
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.31
• IUPAC Name: (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(SC)cc3)cc1)CC2
• InChI: InChI=1S/C33H45N3O4S/c1-3-4-20-36-31(38)29(30(37)25-8-6-5-7-9-25)34-32(39)33(36)18-21-35(22-19-33)23-24-10-12-26(13-11-24)40-27-14-16-28(41-2)17-15-27/h10-17,25,29-30,37H,3-9,18-23H2,1-2H3,(H,34,39)/t29-,30-/m1/s1
• InChIKey: YBIVSPCGPLEJRV-LOYHVIPDSA-N
• XLogP: 5.60
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 69412111) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(SC)cc3)cc1)CC2.

What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is YBIVSPCGPLEJRV-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-3-4-20-36-31(38)29(30(37)25-8-6-5-7-9-25)34-32(39)33(36)18-21-35(22-19-33)23-24-10-12-26(13-11-24)40-27-14-16-28(41-2)17-15-27/h10-17,25,29-30,37H,3-9,18-23H2,1-2H3,(H,34,39)/t29-,30-/m1/s1.

What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 579.81 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-methylsulfanylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 69412111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).