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

C27H30N4O4 — CID 26147290

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

methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26147290) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26147290
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@@H](C)c3ccccc3)cnc2n1CC(C)C
• InChI: InChI=1S/C27H30N4O4/c1-17(2)15-31-24(27(33)34-4)23(30-26(32)20-10-11-35-16-20)22-12-21(14-29-25(22)31)28-13-18(3)19-8-6-5-7-9-19/h5-12,14,16-18,28H,13,15H2,1-4H3,(H,30,32)/t18-/m1/s1
• InChIKey: NODJRIABMFICJD-GOSISDBHSA-N
• XLogP: 5.54
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.54
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)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26147290) is methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC[C@@H](C)c3ccccc3)cnc2n1CC(C)C.

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

The InChIKey is NODJRIABMFICJD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17(2)15-31-24(27(33)34-4)23(30-26(32)20-10-11-35-16-20)22-12-21(14-29-25(22)31)28-13-18(3)19-8-6-5-7-9-19/h5-12,14,16-18,28H,13,15H2,1-4H3,(H,30,32)/t18-/m1/s1.

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

methyl 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 5.54, 9 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)-2-phenylpropyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26147290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).