methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C24H36N4O3 — CID 26136551

About methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26136551) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26136551
• Molecular Formula: C24H36N4O3
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.28
• IUPAC Name: methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCC=C(C)C)cnc2n1CCC(C)C
• InChI: InChI=1S/C24H36N4O3/c1-15(2)9-8-10-17(5)26-19-13-20-21(27-18(6)29)22(24(30)31-7)28(12-11-16(3)4)23(20)25-14-19/h9,13-14,16-17,26H,8,10-12H2,1-7H3,(H,27,29)/t17-/m1/s1
• InChIKey: YTNBBLVFOYINTJ-QGZVFWFLSA-N
• XLogP: 5.37
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26136551) is methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCC=C(C)C)cnc2n1CCC(C)C.

What is the InChIKey of methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is YTNBBLVFOYINTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15(2)9-8-10-17(5)26-19-13-20-21(27-18(6)29)22(24(30)31-7)28(12-11-16(3)4)23(20)25-14-19/h9,13-14,16-17,26H,8,10-12H2,1-7H3,(H,27,29)/t17-/m1/s1.

What are the key properties of methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-1-(3-methylbutyl)-5-[[(2R)-6-methylhept-5-en-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26136551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).