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

C32H37N7O6S — CID 89305630

About 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

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 (PubChem CID 89305630) has the molecular formula C32H37N7O6S and a molecular weight of 647.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89305630
• Molecular Formula: C32H37N7O6S
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.25
• IUPAC Name: 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
• SMILES: C#CCN(C(=O)NCCCC)N1CC(=O)N2[C@@H](Cc3ccc(OCC(=O)OC)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C32H37N7O6S/c1-4-6-14-34-32(43)37(15-5-2)38-19-27(40)39-24(16-21-10-12-23(13-11-21)45-20-28(41)44-3)30(42)36(18-26(38)39)17-22-8-7-9-25-29(22)35-31(33)46-25/h2,7-13,24,26H,4,6,14-20H2,1,3H3,(H2,33,35)(H,34,43)/t24-,26+/m0/s1
• InChIKey: URJPRTVNOHXZSB-AZGAKELHSA-N
• XLogP: 2.21
• TPSA: 150.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CCN(C(=O)NCCCC)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-[butylcarbamoyl(prop-2-ynyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate?

The InChIKey is URJPRTVNOHXZSB-AZGAKELHSA-N. The full InChI is InChI=1S/C32H37N7O6S/c1-4-6-14-34-32(43)37(15-5-2)38-19-27(40)39-24(16-21-10-12-23(13-11-21)45-20-28(41)44-3)30(42)36(18-26(38)39)17-22-8-7-9-25-29(22)35-31(33)46-25/h2,7-13,24,26H,4,6,14-20H2,1,3H3,(H2,33,35)(H,34,43)/t24-,26+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 647.76 g/mol, XLogP of 2.21, 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-[butylcarbamoyl(prop-2-ynyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 89305630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).