benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate

C38H38N8O5S — CID 118929712

About benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate

benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate (PubChem CID 118929712) has the molecular formula C38H38N8O5S and a molecular weight of 718.84 g/mol. Its IUPAC name is benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate.

Molecular Properties

• Compound Name: benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate
• PubChem CID: 118929712
• Molecular Formula: C38H38N8O5S
• Molecular Weight: 718.84 g/mol
• Exact Mass: 718.27
• IUPAC Name: benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate
• SMILES: CCCCNC(=O)N(CC#N)N1CC(=O)N2[C@@H](Cc3ccc(C#CC(=O)OCc4ccccc4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C38H38N8O5S/c1-2-3-19-41-38(50)44(20-18-39)45-24-33(47)46-30(36(49)43(23-32(45)46)22-29-10-7-11-31-35(29)42-37(40)52-31)21-27-14-12-26(13-15-27)16-17-34(48)51-25-28-8-5-4-6-9-28/h4-15,30,32H,2-3,19-25H2,1H3,(H2,40,42)(H,41,50)/t30-,32+/m0/s1
• InChIKey: NSKXMFKZBRGHNB-XDFJSJKPSA-N
• XLogP: 3.65
• TPSA: 165.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.84
LogP ≤ 5	3.65
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': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate?

The IUPAC name of benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate (CID 118929712) is benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate.

What is the SMILES notation for benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate?

The canonical SMILES for benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate is CCCCNC(=O)N(CC#N)N1CC(=O)N2[C@@H](Cc3ccc(C#CC(=O)OCc4ccccc4)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate?

The InChIKey is NSKXMFKZBRGHNB-XDFJSJKPSA-N. The full InChI is InChI=1S/C38H38N8O5S/c1-2-3-19-41-38(50)44(20-18-39)45-24-33(47)46-30(36(49)43(23-32(45)46)22-29-10-7-11-31-35(29)42-37(40)52-31)21-27-14-12-26(13-15-27)16-17-34(48)51-25-28-8-5-4-6-9-28/h4-15,30,32H,2-3,19-25H2,1H3,(H2,40,42)(H,41,50)/t30-,32+/m0/s1.

What are the key properties of benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate?

benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate has a molecular weight of 718.84 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-1-[butylcarbamoyl(cyanomethyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]prop-2-ynoate is sourced from PubChem (CID 118929712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).