methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate

C26H38N4O6 — CID 167141855

About methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate (PubChem CID 167141855) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate
• PubChem CID: 167141855
• Molecular Formula: C26H38N4O6
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.28
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate
• SMILES: CCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3O)C(=O)OC)cc12
• InChI: InChI=1S/C26H38N4O6/c1-5-36-22-10-6-9-18-17(22)14-20(28-18)25(33)29-19(12-15(2)3)24(32)30-21(26(34)35-4)13-16-8-7-11-27-23(16)31/h6,9-10,14-16,19,21,23,27-28,31H,5,7-8,11-13H2,1-4H3,(H,29,33)(H,30,32)/t16-,19-,21-,23?/m0/s1
• InChIKey: BXNSWZQGDHDARS-QOYSWETISA-N
• XLogP: 2.08
• TPSA: 141.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate (CID 167141855) is methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate is CCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3O)C(=O)OC)cc12.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate?

The InChIKey is BXNSWZQGDHDARS-QOYSWETISA-N. The full InChI is InChI=1S/C26H38N4O6/c1-5-36-22-10-6-9-18-17(22)14-20(28-18)25(33)29-19(12-15(2)3)24(32)30-21(26(34)35-4)13-16-8-7-11-27-23(16)31/h6,9-10,14-16,19,21,23,27-28,31H,5,7-8,11-13H2,1-4H3,(H,29,33)(H,30,32)/t16-,19-,21-,23?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate has a molecular weight of 502.61 g/mol, XLogP of 2.08, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-hydroxypiperidin-3-yl]propanoate is sourced from PubChem (CID 167141855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).