(6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H39N9O5 — CID 126496537

About (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 126496537) has the molecular formula C33H39N9O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 126496537
• Molecular Formula: C33H39N9O5
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.31
• IUPAC Name: (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(N)c3N(N)CC(N)=O)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H39N9O5/c1-2-15-39-21-30(45)41-27(16-22-11-13-25(43)14-12-22)32(46)38(18-24-9-6-10-26(34)31(24)40(36)19-28(35)44)20-29(41)42(39)33(47)37-17-23-7-4-3-5-8-23/h2-14,27,29,43H,1,15-21,34,36H2,(H2,35,44)(H,37,47)/t27-,29-/m0/s1
• InChIKey: MBBQRFQRBXDMKQ-YTMVLYRLSA-N
• XLogP: 0.88
• TPSA: 194.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 126496537) is (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(N)c3N(N)CC(N)=O)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is MBBQRFQRBXDMKQ-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H39N9O5/c1-2-15-39-21-30(45)41-27(16-22-11-13-25(43)14-12-22)32(46)38(18-24-9-6-10-26(34)31(24)40(36)19-28(35)44)20-29(41)42(39)33(47)37-17-23-7-4-3-5-8-23/h2-14,27,29,43H,1,15-21,34,36H2,(H2,35,44)(H,37,47)/t27-,29-/m0/s1.

What are the key properties of (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 0.88, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[[3-amino-2-[amino-(2-amino-2-oxoethyl)amino]phenyl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 126496537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).