ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate

C29H37N3O5 — CID 21349548

About ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate

ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate (PubChem CID 21349548) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
• PubChem CID: 21349548
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(OC2CCN(C)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C29H37N3O5/c1-3-36-29(35)25(19-21-9-11-23(12-10-21)37-24-15-17-31(2)18-16-24)30-28(34)26-13-14-27(33)32(26)20-22-7-5-4-6-8-22/h4-12,24-26H,3,13-20H2,1-2H3,(H,30,34)/t25-,26-/m0/s1
• InChIKey: GGTBVDFNCZLMAT-UIOOFZCWSA-N
• XLogP: 2.94
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate (CID 21349548) is ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OC2CCN(C)CC2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?

The InChIKey is GGTBVDFNCZLMAT-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-3-36-29(35)25(19-21-9-11-23(12-10-21)37-24-15-17-31(2)18-16-24)30-28(34)26-13-14-27(33)32(26)20-22-7-5-4-6-8-22/h4-12,24-26H,3,13-20H2,1-2H3,(H,30,34)/t25-,26-/m0/s1.

What are the key properties of ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate?

ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate has a molecular weight of 507.63 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoate is sourced from PubChem (CID 21349548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).