methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

C35H40N4O7 — CID 168940003

About methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (PubChem CID 168940003) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• PubChem CID: 168940003
• Molecular Formula: C35H40N4O7
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.29
• IUPAC Name: methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate
• SMILES: COC(=O)/C=C/CNC(=O)CNC(=O)CN(C(=O)Cc1ccc2c(c1)OCO2)C1CCN(C(C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C35H40N4O7/c1-24(28-10-5-8-26-7-3-4-9-29(26)28)38-17-14-27(15-18-38)39(34(42)20-25-12-13-30-31(19-25)46-23-45-30)22-33(41)37-21-32(40)36-16-6-11-35(43)44-2/h3-13,19,24,27H,14-18,20-23H2,1-2H3,(H,36,40)(H,37,41)/b11-6+
• InChIKey: NLBRHUJCLRILTJ-IZZDOVSWSA-N
• XLogP: 3.13
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate (CID 168940003) is methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)CNC(=O)CN(C(=O)Cc1ccc2c(c1)OCO2)C1CCN(C(C)c2cccc3ccccc23)CC1.

What is the InChIKey of methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

The InChIKey is NLBRHUJCLRILTJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C35H40N4O7/c1-24(28-10-5-8-26-7-3-4-9-29(26)28)38-17-14-27(15-18-38)39(34(42)20-25-12-13-30-31(19-25)46-23-45-30)22-33(41)37-21-32(40)36-16-6-11-35(43)44-2/h3-13,19,24,27H,14-18,20-23H2,1-2H3,(H,36,40)(H,37,41)/b11-6+.

What are the key properties of methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate?

methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate has a molecular weight of 628.73 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[2-[[2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[1-(1-naphthalen-1-ylethyl)piperidin-4-yl]amino]acetyl]amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 168940003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).