methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H38N4O5 — CID 26140772

About methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26140772) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26140772
• Molecular Formula: C25H38N4O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.28
• IUPAC Name: methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@@H](C)CC(C)(C)O)cc12
• InChI: InChI=1S/C25H38N4O5/c1-7-15(2)23(30)28-20-19-11-17(27-16(3)12-25(4,5)32)13-26-22(19)29(21(20)24(31)33-6)14-18-9-8-10-34-18/h11,13,15-16,18,27,32H,7-10,12,14H2,1-6H3,(H,28,30)/t15-,16+,18-/m1/s1
• InChIKey: RBWIQAUDNWHKQU-SOLBZPMBSA-N
• XLogP: 3.95
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26140772) is methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@@H](C)CC(C)(C)O)cc12.

What is the InChIKey of methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is RBWIQAUDNWHKQU-SOLBZPMBSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-7-15(2)23(30)28-20-19-11-17(27-16(3)12-25(4,5)32)13-26-22(19)29(21(20)24(31)33-6)14-18-9-8-10-34-18/h11,13,15-16,18,27,32H,7-10,12,14H2,1-6H3,(H,28,30)/t15-,16+,18-/m1/s1.

What are the key properties of methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-2-methylbutanoyl]amino]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).