N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide

C42H42N6O4 — CID 16656945

About N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide

N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide (PubChem CID 16656945) has the molecular formula C42H42N6O4 and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
• PubChem CID: 16656945
• Molecular Formula: C42H42N6O4
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.33
• IUPAC Name: N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
• SMILES: CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C42H42N6O4/c1-2-24-46(42(52)43-26-31-12-5-3-6-13-31)47-29-39(49)48-37(25-30-20-22-35(23-21-30)44-40(50)33-15-7-4-8-16-33)41(51)45(28-38(47)48)27-34-18-11-17-32-14-9-10-19-36(32)34/h3-23,37-38H,2,24-29H2,1H3,(H,43,52)(H,44,50)/t37-,38+/m0/s1
• InChIKey: NHEDFEAIVUKJJP-QPPIDDCLSA-N
• XLogP: 6.05
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?

The IUPAC name of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide (CID 16656945) is N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide.

What is the SMILES notation for N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?

The canonical SMILES for N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide is CCCN(C(=O)NCc1ccccc1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

What is the InChIKey of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?

The InChIKey is NHEDFEAIVUKJJP-QPPIDDCLSA-N. The full InChI is InChI=1S/C42H42N6O4/c1-2-24-46(42(52)43-26-31-12-5-3-6-13-31)47-29-39(49)48-37(25-30-20-22-35(23-21-30)44-40(50)33-15-7-4-8-16-33)41(51)45(28-38(47)48)27-34-18-11-17-32-14-9-10-19-36(32)34/h3-23,37-38H,2,24-29H2,1H3,(H,43,52)(H,44,50)/t37-,38+/m0/s1.

What are the key properties of N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?

N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide has a molecular weight of 694.84 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 16656945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).