benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate

C46H49N5O6 — CID 118929591

About benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate

benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate (PubChem CID 118929591) has the molecular formula C46H49N5O6 and a molecular weight of 767.93 g/mol. Its IUPAC name is benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate.

Molecular Properties

• Compound Name: benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate
• PubChem CID: 118929591
• Molecular Formula: C46H49N5O6
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.37
• IUPAC Name: benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate
• SMILES: CCC(CC(=O)OCc1ccccc1)c1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(C)C(=O)NCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H49N5O6/c1-4-35(26-44(53)57-31-34-11-6-5-7-12-34)36-21-17-32(18-22-36)25-41-45(54)49(28-38-15-10-14-37-13-8-9-16-40(37)38)29-42-50(30-43(52)51(41)42)48(2)46(55)47-27-33-19-23-39(56-3)24-20-33/h5-24,35,41-42H,4,25-31H2,1-3H3,(H,47,55)/t35?,41-,42+/m0/s1
• InChIKey: SOCDFDWIWJLHGZ-RGEQINAHSA-N
• XLogP: 6.66
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate?

The IUPAC name of benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate (CID 118929591) is benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate.

What is the SMILES notation for benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate?

The canonical SMILES for benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate is CCC(CC(=O)OCc1ccccc1)c1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(C)C(=O)NCc2ccc(OC)cc2)cc1.

What is the InChIKey of benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate?

The InChIKey is SOCDFDWIWJLHGZ-RGEQINAHSA-N. The full InChI is InChI=1S/C46H49N5O6/c1-4-35(26-44(53)57-31-34-11-6-5-7-12-34)36-21-17-32(18-22-36)25-41-45(54)49(28-38-15-10-14-37-13-8-9-16-40(37)38)29-42-50(30-43(52)51(41)42)48(2)46(55)47-27-33-19-23-39(56-3)24-20-33/h5-24,35,41-42H,4,25-31H2,1-3H3,(H,47,55)/t35?,41-,42+/m0/s1.

What are the key properties of benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate?

benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate has a molecular weight of 767.93 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[[(5S,8aS)-1-[(4-methoxyphenyl)methylcarbamoyl-methylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]pentanoate is sourced from PubChem (CID 118929591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).