methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C27H28N4O6 — CID 166840652

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

methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 166840652) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 166840652
• Molecular Formula: C27H28N4O6
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C27H28N4O6/c1-36-22-9-5-8-19-18(22)13-20(29-19)26(34)31-14-16-6-3-4-7-17(16)23(31)25(33)30-21(27(35)37-2)12-15-10-11-28-24(15)32/h3-9,13,15,21,23,29H,10-12,14H2,1-2H3,(H,28,32)(H,30,33)/t15-,21-,23+/m0/s1
• InChIKey: AJKTZEFOWKBNAE-VSUDMRMVSA-N
• XLogP: 2.06
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 166840652) is methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1c2ccccc2CN1C(=O)c1cc2c(OC)cccc2[nH]1.

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

The InChIKey is AJKTZEFOWKBNAE-VSUDMRMVSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-36-22-9-5-8-19-18(22)13-20(29-19)26(34)31-14-16-6-3-4-7-17(16)23(31)25(33)30-21(27(35)37-2)12-15-10-11-28-24(15)32/h3-9,13,15,21,23,29H,10-12,14H2,1-2H3,(H,28,32)(H,30,33)/t15-,21-,23+/m0/s1.

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

methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 504.54 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 166840652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).