benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate

C37H38N6O5 — CID 89353491

About benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate

benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate (PubChem CID 89353491) has the molecular formula C37H38N6O5 and a molecular weight of 646.75 g/mol. Its IUPAC name is benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate
• PubChem CID: 89353491
• Molecular Formula: C37H38N6O5
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.29
• IUPAC Name: benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate
• SMILES: C=CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)OCc4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C37H38N6O5/c1-3-20-41(36(46)38-2)42-24-34(44)43-32(21-26-16-18-30(19-17-26)39-37(47)48-25-27-10-5-4-6-11-27)35(45)40(23-33(42)43)22-29-14-9-13-28-12-7-8-15-31(28)29/h3-19,32-33H,1,20-25H2,2H3,(H,38,46)(H,39,47)/t32-,33+/m0/s1
• InChIKey: CBABSFHATPXIPT-JHOUSYSJSA-N
• XLogP: 4.75
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate (CID 89353491) is benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate.

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

The canonical SMILES for benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate is C=CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)OCc4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

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

The InChIKey is CBABSFHATPXIPT-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H38N6O5/c1-3-20-41(36(46)38-2)42-24-34(44)43-32(21-26-16-18-30(19-17-26)39-37(47)48-25-27-10-5-4-6-11-27)35(45)40(23-33(42)43)22-29-14-9-13-28-12-7-8-15-31(28)29/h3-19,32-33H,1,20-25H2,2H3,(H,38,46)(H,39,47)/t32-,33+/m0/s1.

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

benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate has a molecular weight of 646.75 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-enyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 89353491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).