(5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine

C35H34Cl2N6O5S — CID 89168742

About (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine

(5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine (PubChem CID 89168742) has the molecular formula C35H34Cl2N6O5S and a molecular weight of 721.67 g/mol. Its IUPAC name is (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine
• PubChem CID: 89168742
• Molecular Formula: C35H34Cl2N6O5S
• Molecular Weight: 721.67 g/mol
• Exact Mass: 720.17
• IUPAC Name: (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine
• SMILES: C=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NS(=O)O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
• InChI: InChI=1S/C35H34Cl2N6O5S/c1-2-16-41(35(46)38-19-24-12-15-29(36)30(37)17-24)42-22-33(44)43-31(18-23-10-13-27(14-11-23)39-49(47)48)34(45)40(21-32(42)43)20-26-8-5-7-25-6-3-4-9-28(25)26/h2-15,17,31-32,39H,1,16,18-22H2,(H,38,46)(H,47,48)/t31-,32+/m0/s1
• InChIKey: JLWBPVGDQZYUEU-AJQTZOPKSA-N
• XLogP: 5.43
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine?

The IUPAC name of (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine (CID 89168742) is (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine.

What is the SMILES notation for (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine?

The canonical SMILES for (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine is C=CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NS(=O)O)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.

What is the InChIKey of (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine?

The InChIKey is JLWBPVGDQZYUEU-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H34Cl2N6O5S/c1-2-16-41(35(46)38-19-24-12-15-29(36)30(37)17-24)42-22-33(44)43-31(18-23-10-13-27(14-11-23)39-49(47)48)34(45)40(21-32(42)43)20-26-8-5-7-25-6-3-4-9-28(25)26/h2-15,17,31-32,39H,1,16,18-22H2,(H,38,46)(H,47,48)/t31-,32+/m0/s1.

What are the key properties of (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine?

(5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine has a molecular weight of 721.67 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-enylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(sulfinoamino)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine is sourced from PubChem (CID 89168742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).