methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate

C26H33N5O6S — CID 176938587

About methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate

methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate (PubChem CID 176938587) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate.

Molecular Properties

• Compound Name: methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate
• PubChem CID: 176938587
• Molecular Formula: C26H33N5O6S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.22
• IUPAC Name: methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate
• SMILES: COC(=O)c1cc(N)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCNC(=O)OC(C)(C)C)cc23)cc1CSC
• InChI: InChI=1S/C26H33N5O6S/c1-26(2,3)37-25(35)29-8-7-28-22(32)20-11-17-18(12-31(4)23(33)21(17)30-20)16-9-14(13-38-6)15(10-19(16)27)24(34)36-5/h9-12,30H,7-8,13,27H2,1-6H3,(H,28,32)(H,29,35)
• InChIKey: GTJIKOMACQDKLO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 157.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate?

The IUPAC name of methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate (CID 176938587) is methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate.

What is the SMILES notation for methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate?

The canonical SMILES for methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate is COC(=O)c1cc(N)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCNC(=O)OC(C)(C)C)cc23)cc1CSC.

What is the InChIKey of methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate?

The InChIKey is GTJIKOMACQDKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-26(2,3)37-25(35)29-8-7-28-22(32)20-11-17-18(12-31(4)23(33)21(17)30-20)16-9-14(13-38-6)15(10-19(16)27)24(34)36-5/h9-12,30H,7-8,13,27H2,1-6H3,(H,28,32)(H,29,35).

What are the key properties of methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate?

methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate has a molecular weight of 543.65 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]-2-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 176938587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).