methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H32N4O4 — CID 26139888

About methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26139888) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26139888
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CCc3ccccc3)cnc2n1CC(C)C
• InChI: InChI=1S/C28H32N4O4/c1-18(2)16-32-25(28(34)35-4)24(31-27(33)21-12-13-36-17-21)23-14-22(15-29-26(23)32)30-19(3)10-11-20-8-6-5-7-9-20/h5-9,12-15,17-19,30H,10-11,16H2,1-4H3,(H,31,33)/t19-/m0/s1
• InChIKey: WGMAEDSRJFQLLI-IBGZPJMESA-N
• XLogP: 5.76
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26139888) is methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(N[C@@H](C)CCc3ccccc3)cnc2n1CC(C)C.

What is the InChIKey of methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is WGMAEDSRJFQLLI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18(2)16-32-25(28(34)35-4)24(31-27(33)21-12-13-36-17-21)23-14-22(15-29-26(23)32)30-19(3)10-11-20-8-6-5-7-9-20/h5-9,12-15,17-19,30H,10-11,16H2,1-4H3,(H,31,33)/t19-/m0/s1.

What are the key properties of methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26139888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).