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

C33H35N7O6S — CID 89301235

IUPACmethyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C33H35N7O6S/c1-37(33(44)35-16-22-7-4-3-5-8-22)39-19-28(41)40-25(15-21-11-13-24(14-12-21)46-20-29(42)45-2)31(43)38(18-27(39)40)17-23-9-6-10-26-30(23)36-32(34)47-26/h3-14,25,27H,15-20H2,1-2H3,(H2,34,36)(H,35,44)/t25-,27+/m0/s1
InChIKeyFKDCZICPOLMUQR-AHKZPQOWSA-N
MW657.75 g/mol
LogP2.61
Rot. Bonds10

About methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-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-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate (PubChem CID 89301235) has the molecular formula C33H35N7O6S and a molecular weight of 657.75 g/mol. Its IUPAC name is methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
PubChem CID89301235
Molecular FormulaC33H35N7O6S
Molecular Weight657.75 g/mol
Exact Mass657.24
IUPAC Namemethyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C33H35N7O6S/c1-37(33(44)35-16-22-7-4-3-5-8-22)39-19-28(41)40-25(15-21-11-13-24(14-12-21)46-20-29(42)45-2)31(43)38(18-27(39)40)17-23-9-6-10-26-30(23)36-32(34)47-26/h3-14,25,27H,15-20H2,1-2H3,(H2,34,36)(H,35,44)/t25-,27+/m0/s1
InChIKeyFKDCZICPOLMUQR-AHKZPQOWSA-N
XLogP2.61
TPSA150.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.75
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate with MolForge

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Related Compounds

1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-benzyl-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 89305551
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
methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(prop-2-ynyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate
CID 89305630
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
CID 89301914
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-aminophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 89168868
[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(propyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
CID 89305647
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(dimethylamino)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
CID 89301867
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-butyl-1-methylurea
CID 89168685
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-ynylurea
CID 118929470
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[[4-(methanesulfonamido)phenyl]methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-methoxyphenyl)methyl]urea
CID 89353734
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-3,6-dioxo-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 89301233
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-methoxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
CID 89168583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-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-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate (CID 89301235) is methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-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-[benzylcarbamoyl(methyl)amino]-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-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate is COC(=O)COc1ccc(C[C@H]2C(=O)N(Cc3cccc4sc(N)nc34)C[C@H]3N2C(=O)CN3N(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate?
The InChIKey is FKDCZICPOLMUQR-AHKZPQOWSA-N. The full InChI is InChI=1S/C33H35N7O6S/c1-37(33(44)35-16-22-7-4-3-5-8-22)39-19-28(41)40-25(15-21-11-13-24(14-12-21)46-20-29(42)45-2)31(43)38(18-27(39)40)17-23-9-6-10-26-30(23)36-32(34)47-26/h3-14,25,27H,15-20H2,1-2H3,(H2,34,36)(H,35,44)/t25-,27+/m0/s1.
What are the key properties of methyl 2-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[benzylcarbamoyl(methyl)amino]-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-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate has a molecular weight of 657.75 g/mol, XLogP of 2.61, 10 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-[benzylcarbamoyl(methyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 89301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).