methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C28H36N4O5 — CID 26135919

About methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26135919) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26135919
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCCc1ccccc1
• InChI: InChI=1S/C28H36N4O5/c1-18(28(2,3)35)30-20-16-21-23(31-26(33)22-13-9-15-37-22)24(27(34)36-4)32(25(21)29-17-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,16-18,22,30,35H,8-9,12-15H2,1-4H3,(H,31,33)/t18-,22-/m0/s1
• InChIKey: FWUFPAYGFXUPPZ-AVRDEDQJSA-N
• XLogP: 4.14
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26135919) is methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCCc1ccccc1.

What is the InChIKey of methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is FWUFPAYGFXUPPZ-AVRDEDQJSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-18(28(2,3)35)30-20-16-21-23(31-26(33)22-13-9-15-37-22)24(27(34)36-4)32(25(21)29-17-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,16-18,22,30,35H,8-9,12-15H2,1-4H3,(H,31,33)/t18-,22-/m0/s1.

What are the key properties of methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-[[(2S)-oxolane-2-carbonyl]amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26135919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).