methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C27H34N8O5 — CID 146363461

About methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146363461) has the molecular formula C27H34N8O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146363461
• Molecular Formula: C27H34N8O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.27
• IUPAC Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3nc(C)nc(C=C(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C27H34N8O5/c1-16(2)14-20-23-24(29-17(3)28-20)33-21(32-23)15-35-13-9-11-19(26(35)38)30-25(37)18(31-27(39)40-6)10-7-8-12-22(36)34(4)5/h8-9,11-14,18H,7,10,15H2,1-6H3,(H,30,37)(H,31,39)(H,28,29,32,33)/b12-8+/t18-/m0/s1
• InChIKey: KFZJDQCNTWYFNW-HCWHUNCVSA-N
• XLogP: 2.38
• TPSA: 164.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146363461) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3nc(C)nc(C=C(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is KFZJDQCNTWYFNW-HCWHUNCVSA-N. The full InChI is InChI=1S/C27H34N8O5/c1-16(2)14-20-23-24(29-17(3)28-20)33-21(32-23)15-35-13-9-11-19(26(35)38)30-25(37)18(31-27(39)40-6)10-7-8-12-22(36)34(4)5/h8-9,11-14,18H,7,10,15H2,1-6H3,(H,30,37)(H,31,39)(H,28,29,32,33)/b12-8+/t18-/m0/s1.

What are the key properties of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 550.62 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[2-methyl-6-(2-methylprop-1-enyl)-7H-purin-8-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146363461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).