5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C33H42N4O8 — CID 177047684

About 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 177047684) has the molecular formula C33H42N4O8 and a molecular weight of 622.72 g/mol. Its IUPAC name is 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• PubChem CID: 177047684
• Molecular Formula: C33H42N4O8
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.30
• IUPAC Name: 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)CC(=O)OCCOCCNC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1
• InChI: InChI=1S/C33H42N4O8/c1-33(2,3)45-32(42)36-27(20-29(38)39)21-30(40)44-16-15-43-14-11-35-31(41)26(22-34)18-23-7-8-25-19-28(10-9-24(25)17-23)37-12-5-4-6-13-37/h7-10,17-19,27H,4-6,11-16,20-21H2,1-3H3,(H,35,41)(H,36,42)(H,38,39)/b26-18+
• InChIKey: FJIVIBUQBAGBPK-NLRVBDNBSA-N
• XLogP: 4.17
• TPSA: 167.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 177047684) is 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)CC(=O)OCCOCCNC(=O)/C(C#N)=C/c1ccc2cc(N3CCCCC3)ccc2c1.

What is the InChIKey of 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The InChIKey is FJIVIBUQBAGBPK-NLRVBDNBSA-N. The full InChI is InChI=1S/C33H42N4O8/c1-33(2,3)45-32(42)36-27(20-29(38)39)21-30(40)44-16-15-43-14-11-35-31(41)26(22-34)18-23-7-8-25-19-28(10-9-24(25)17-23)37-12-5-4-6-13-37/h7-10,17-19,27H,4-6,11-16,20-21H2,1-3H3,(H,35,41)(H,36,42)(H,38,39)/b26-18+.

What are the key properties of 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 622.72 g/mol, XLogP of 4.17, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[[(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enoyl]amino]ethoxy]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 177047684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).