prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

C29H37N6O5P — CID 142956441

About prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (PubChem CID 142956441) has the molecular formula C29H37N6O5P and a molecular weight of 580.63 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
• PubChem CID: 142956441
• Molecular Formula: C29H37N6O5P
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.26
• IUPAC Name: prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
• SMILES: C=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(P)cc1
• InChI: InChI=1S/C29H37N6O5P/c1-3-16-40-29(39)30-15-7-10-24-27(37)33(18-22-8-5-4-6-9-22)19-25-34(24)26(36)20-32(2)35(25)28(38)31-17-21-11-13-23(41)14-12-21/h3-6,8-9,11-14,24-25H,1,7,10,15-20,41H2,2H3,(H,30,39)(H,31,38)/t24-,25?/m0/s1
• InChIKey: HBMGAMUERGOYLF-SKCDSABHSA-N
• XLogP: 1.82
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (CID 142956441) is prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is C=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(P)cc1.

What is the InChIKey of prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The InChIKey is HBMGAMUERGOYLF-SKCDSABHSA-N. The full InChI is InChI=1S/C29H37N6O5P/c1-3-16-40-29(39)30-15-7-10-24-27(37)33(18-22-8-5-4-6-9-22)19-25-34(24)26(36)20-32(2)35(25)28(38)31-17-21-11-13-23(41)14-12-21/h3-6,8-9,11-14,24-25H,1,7,10,15-20,41H2,2H3,(H,30,39)(H,31,38)/t24-,25?/m0/s1.

What are the key properties of prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate has a molecular weight of 580.63 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is sourced from PubChem (CID 142956441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).