methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate

C32H45N5O6 — CID 168939842

About methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate

methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate (PubChem CID 168939842) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate
• PubChem CID: 168939842
• Molecular Formula: C32H45N5O6
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.34
• IUPAC Name: methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate
• SMILES: COC(=O)/C=C/CNC(=O)CNC(=O)C(CNC(=O)OC(C)(C)C)NC1CCN([C@H](C)c2cccc3ccccc23)CC1
• InChI: InChI=1S/C32H45N5O6/c1-22(25-13-8-11-23-10-6-7-12-26(23)25)37-18-15-24(16-19-37)36-27(20-35-31(41)43-32(2,3)4)30(40)34-21-28(38)33-17-9-14-29(39)42-5/h6-14,22,24,27,36H,15-21H2,1-5H3,(H,33,38)(H,34,40)(H,35,41)/b14-9+/t22-,27?/m1/s1
• InChIKey: XAKDOZHCLZGGNM-HWHZLNNNSA-N
• XLogP: 2.81
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
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-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate?

The IUPAC name of methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate (CID 168939842) is methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate.

What is the SMILES notation for methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate?

The canonical SMILES for methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)CNC(=O)C(CNC(=O)OC(C)(C)C)NC1CCN([C@H](C)c2cccc3ccccc23)CC1.

What is the InChIKey of methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate?

The InChIKey is XAKDOZHCLZGGNM-HWHZLNNNSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-22(25-13-8-11-23-10-6-7-12-26(23)25)37-18-15-24(16-19-37)36-27(20-35-31(41)43-32(2,3)4)30(40)34-21-28(38)33-17-9-14-29(39)42-5/h6-14,22,24,27,36H,15-21H2,1-5H3,(H,33,38)(H,34,40)(H,35,41)/b14-9+/t22-,27?/m1/s1.

What are the key properties of methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate?

methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate has a molecular weight of 595.74 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[1-[(1R)-1-naphthalen-1-ylethyl]piperidin-4-yl]amino]propanoyl]amino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 168939842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).