methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C28H35N5O6 — CID 175356344

About methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175356344) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175356344
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cccc3o2)c1=O
• InChI: InChI=1S/C28H35N5O6/c1-18(2)16-19-10-8-13-22-25(19)31-23(39-22)17-33-15-9-12-21(27(33)36)29-26(35)20(30-28(37)38-5)11-6-7-14-24(34)32(3)4/h7-10,12-15,18,20H,6,11,16-17H2,1-5H3,(H,29,35)(H,30,37)
• InChIKey: IVYIWFGKZFIYFU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 135.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175356344) is methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(CC(C)C)cccc3o2)c1=O.

What is the InChIKey of methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is IVYIWFGKZFIYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-18(2)16-19-10-8-13-22-25(19)31-23(39-22)17-33-15-9-12-21(27(33)36)29-26(35)20(30-28(37)38-5)11-6-7-14-24(34)32(3)4/h7-10,12-15,18,20H,6,11,16-17H2,1-5H3,(H,29,35)(H,30,37).

What are the key properties of methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-(dimethylamino)-1-[[1-[[4-(2-methylpropyl)-1,3-benzoxazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175356344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).