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

C27H34N4O5 — CID 26140427

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

methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26140427) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26140427
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1
• InChI: InChI=1S/C27H34N4O5/c1-17(14-27(2,3)34)29-19-13-20-22(30-25(32)21-11-8-12-36-21)23(26(33)35-4)31(24(20)28-15-19)16-18-9-6-5-7-10-18/h5-7,9-10,13,15,17,21,29,34H,8,11-12,14,16H2,1-4H3,(H,30,32)/t17-,21+/m0/s1
• InChIKey: LJARBSVYVRCGKC-LAUBAEHRSA-N
• XLogP: 3.95
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26140427) is methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1.

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

The InChIKey is LJARBSVYVRCGKC-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17(14-27(2,3)34)29-19-13-20-22(30-25(32)21-11-8-12-36-21)23(26(33)35-4)31(24(20)28-15-19)16-18-9-6-5-7-10-18/h5-7,9-10,13,15,17,21,29,34H,8,11-12,14,16H2,1-4H3,(H,30,32)/t17-,21+/m0/s1.

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

methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-benzyl-5-[[(2S)-4-hydroxy-4-methylpentan-2-yl]amino]-3-[[(2R)-oxolane-2-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26140427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).