(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H37Cl2N7O5S — CID 139457575

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139457575) has the molecular formula C35H37Cl2N7O5S and a molecular weight of 738.70 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139457575
• Molecular Formula: C35H37Cl2N7O5S
• Molecular Weight: 738.70 g/mol
• Exact Mass: 737.20
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC6(C5)CS(=O)(=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C35H37Cl2N7O5S/c1-48-33-28(14-38-13-20-9-10-30(45)42-20)40-15-26(43-33)24-7-3-5-22(31(24)36)23-6-4-8-25(32(23)37)27-16-41-29(34(44-27)49-2)17-39-21-11-35(12-21)18-50(46,47)19-35/h3-8,15-16,20-21,38-39H,9-14,17-19H2,1-2H3,(H,42,45)/t20-/m0/s1
• InChIKey: DICLESJQVZPFKU-FQEVSTJZSA-N
• XLogP: 4.63
• TPSA: 157.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139457575) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CC6(C5)CS(=O)(=O)C6)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is DICLESJQVZPFKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C35H37Cl2N7O5S/c1-48-33-28(14-38-13-20-9-10-30(45)42-20)40-15-26(43-33)24-7-3-5-22(31(24)36)23-6-4-8-25(32(23)37)27-16-41-29(34(44-27)49-2)17-39-21-11-35(12-21)18-50(46,47)19-35/h3-8,15-16,20-21,38-39H,9-14,17-19H2,1-2H3,(H,42,45)/t20-/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 738.70 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139457575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).