methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate

C35H37Cl2N7O6S — CID 89301830

About methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate

methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate (PubChem CID 89301830) has the molecular formula C35H37Cl2N7O6S and a molecular weight of 754.70 g/mol. Its IUPAC name is methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
• PubChem CID: 89301830
• Molecular Formula: C35H37Cl2N7O6S
• Molecular Weight: 754.70 g/mol
• Exact Mass: 753.19
• IUPAC Name: methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
• SMILES: CCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(OCC(=O)OC)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C35H37Cl2N7O6S/c1-3-13-42(35(48)39-16-22-9-12-25(36)26(37)14-22)43-19-30(45)44-27(15-21-7-10-24(11-8-21)50-20-31(46)49-2)33(47)41(18-29(43)44)17-23-5-4-6-28-32(23)40-34(38)51-28/h4-12,14,27,29H,3,13,15-20H2,1-2H3,(H2,38,40)(H,39,48)/t27-,29+/m0/s1
• InChIKey: GAFNXEZDHZIBGX-LMSSTIIKSA-N
• XLogP: 4.70
• TPSA: 150.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate (CID 89301830) is methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate is CCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(OCC(=O)OC)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate?

The InChIKey is GAFNXEZDHZIBGX-LMSSTIIKSA-N. The full InChI is InChI=1S/C35H37Cl2N7O6S/c1-3-13-42(35(48)39-16-22-9-12-25(36)26(37)14-22)43-19-30(45)44-27(15-21-7-10-24(11-8-21)50-20-31(46)49-2)33(47)41(18-29(43)44)17-23-5-4-6-28-32(23)40-34(38)51-28/h4-12,14,27,29H,3,13,15-20H2,1-2H3,(H2,38,40)(H,39,48)/t27-,29+/m0/s1.

What are the key properties of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate?

methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate has a molecular weight of 754.70 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 89301830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).