[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

C37H45N9O5S — CID 89305647

About [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

[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 (PubChem CID 89305647) has the molecular formula C37H45N9O5S and a molecular weight of 727.89 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 89305647
• Molecular Formula: C37H45N9O5S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.33
• IUPAC Name: [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
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)NCCN(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21
• InChI: InChI=1S/C37H45N9O5S/c1-4-18-44(36(49)40-21-26-9-6-5-7-10-26)45-24-32(47)46-29(20-25-13-15-28(16-14-25)51-37(50)39-17-19-42(2)3)34(48)43(23-31(45)46)22-27-11-8-12-30-33(27)41-35(38)52-30/h5-16,29,31H,4,17-24H2,1-3H3,(H2,38,41)(H,39,50)(H,40,49)/t29-,31+/m0/s1
• InChIKey: UFZHNDIFKSSNDG-IGYGKHONSA-N
• XLogP: 3.49
• TPSA: 156.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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-[benzylcarbamoyl(propyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)NCCN(C)C)cc3)C(=O)N(Cc3cccc4sc(N)nc34)C[C@@H]21.

What is the InChIKey of [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?

The InChIKey is UFZHNDIFKSSNDG-IGYGKHONSA-N. The full InChI is InChI=1S/C37H45N9O5S/c1-4-18-44(36(49)40-21-26-9-6-5-7-10-26)45-24-32(47)46-29(20-25-13-15-28(16-14-25)51-37(50)39-17-19-42(2)3)34(48)43(23-31(45)46)22-27-11-8-12-30-33(27)41-35(38)52-30/h5-16,29,31H,4,17-24H2,1-3H3,(H2,38,41)(H,39,50)(H,40,49)/t29-,31+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 727.89 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 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-[benzylcarbamoyl(propyl)amino]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 89305647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).