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

C26H31N5O5S — CID 175139217

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

methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175139217) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175139217
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O
• InChI: InChI=1S/C26H31N5O5S/c1-16(2)14-17-8-6-10-18-23(17)37-22(28-18)15-31-13-7-11-20(25(31)34)29-24(33)19(30-26(35)36-3)9-4-5-12-21(27)32/h5-8,10-13,16,19H,4,9,14-15H2,1-3H3,(H2,27,32)(H,29,33)(H,30,35)
• InChIKey: RDCFVFHTNUVFTI-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 145.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175139217) is methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-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-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(N)=O)C(=O)Nc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O.

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

The InChIKey is RDCFVFHTNUVFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-16(2)14-17-8-6-10-18-23(17)37-22(28-18)15-31-13-7-11-20(25(31)34)29-24(33)19(30-26(35)36-3)9-4-5-12-21(27)32/h5-8,10-13,16,19H,4,9,14-15H2,1-3H3,(H2,27,32)(H,29,33)(H,30,35).

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

methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 525.63 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-amino-1-[[1-[[7-(2-methylpropyl)-1,3-benzothiazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175139217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).