methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

C25H31N3O6 — CID 163810900

About methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate

methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (PubChem CID 163810900) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
• PubChem CID: 163810900
• Molecular Formula: C25H31N3O6
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.22
• IUPAC Name: methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C25H31N3O6/c1-14-10-20(23(30)27-19(25(32)34-3)11-15-6-4-8-21(15)29)28(13-14)24(31)18-12-16-17(26-18)7-5-9-22(16)33-2/h5,7,9,12,14-15,19-20,26H,4,6,8,10-11,13H2,1-3H3,(H,27,30)/t14-,15+,19+,20+/m1/s1
• InChIKey: ZKMCIQBHXCIHAJ-QBTDHISASA-N
• XLogP: 2.44
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate (CID 163810900) is methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

The InChIKey is ZKMCIQBHXCIHAJ-QBTDHISASA-N. The full InChI is InChI=1S/C25H31N3O6/c1-14-10-20(23(30)27-19(25(32)34-3)11-15-6-4-8-21(15)29)28(13-14)24(31)18-12-16-17(26-18)7-5-9-22(16)33-2/h5,7,9,12,14-15,19-20,26H,4,6,8,10-11,13H2,1-3H3,(H,27,30)/t14-,15+,19+,20+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate?

methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate has a molecular weight of 469.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate is sourced from PubChem (CID 163810900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).