[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

C36H42N8O6S — CID 89301914

About [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

[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 (PubChem CID 89301914) has the molecular formula C36H42N8O6S and a molecular weight of 714.85 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 89301914
• Molecular Formula: C36H42N8O6S
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.29
• IUPAC Name: [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
• SMILES: COc1ccc(CNC(=O)N(C(C)C)N2CC(=O)N3[C@@H](Cc4ccc(OC(=O)N(C)C)cc4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)cc1
• InChI: InChI=1S/C36H42N8O6S/c1-22(2)44(35(47)38-18-24-11-13-26(49-5)14-12-24)42-21-31(45)43-28(17-23-9-15-27(16-10-23)50-36(48)40(3)4)33(46)41(20-30(42)43)19-25-7-6-8-29-32(25)39-34(37)51-29/h6-16,22,28,30H,17-21H2,1-5H3,(H2,37,39)(H,38,47)/t28-,30+/m0/s1
• InChIKey: AHWAGWDOVFLPIA-MFMCTBQISA-N
• XLogP: 3.91
• TPSA: 153.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1ccc(CNC(=O)N(C(C)C)N2CC(=O)N3[C@@H](Cc4ccc(OC(=O)N(C)C)cc4)C(=O)N(Cc4cccc5sc(N)nc45)C[C@@H]32)cc1.

What is the InChIKey of [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?

The InChIKey is AHWAGWDOVFLPIA-MFMCTBQISA-N. The full InChI is InChI=1S/C36H42N8O6S/c1-22(2)44(35(47)38-18-24-11-13-26(49-5)14-12-24)42-21-31(45)43-28(17-23-9-15-27(16-10-23)50-36(48)40(3)4)33(46)41(20-30(42)43)19-25-7-6-8-29-32(25)39-34(37)51-29/h6-16,22,28,30H,17-21H2,1-5H3,(H2,37,39)(H,38,47)/t28-,30+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 714.85 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 89301914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).