methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate

C26H48N4O4 — CID 20715172

IUPACmethyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)C(C)C(C)NC(=O)CNC(=O)C(CCC1CCN(C)CC1)CCC1CCN(C)CC1
InChIInChI=1S/C26H48N4O4/c1-19(26(33)34-5)20(2)28-24(31)18-27-25(32)23(8-6-21-10-14-29(3)15-11-21)9-7-22-12-16-30(4)17-13-22/h19-23H,6-18H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyMXIMDZDRDSSLCL-UHFFFAOYSA-N
MW480.69 g/mol
LogP2.28
Rot. Bonds12

About methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate

methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate (PubChem CID 20715172) has the molecular formula C26H48N4O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate
PubChem CID20715172
Molecular FormulaC26H48N4O4
Molecular Weight480.69 g/mol
Exact Mass480.37
IUPAC Namemethyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)C(C)C(C)NC(=O)CNC(=O)C(CCC1CCN(C)CC1)CCC1CCN(C)CC1
InChIInChI=1S/C26H48N4O4/c1-19(26(33)34-5)20(2)28-24(31)18-27-25(32)23(8-6-21-10-14-29(3)15-11-21)9-7-22-12-16-30(4)17-13-22/h19-23H,6-18H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyMXIMDZDRDSSLCL-UHFFFAOYSA-N
XLogP2.28
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate?
The IUPAC name of methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate (CID 20715172) is methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate is COC(=O)C(C)C(C)NC(=O)CNC(=O)C(CCC1CCN(C)CC1)CCC1CCN(C)CC1.
What is the InChIKey of methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate?
The InChIKey is MXIMDZDRDSSLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O4/c1-19(26(33)34-5)20(2)28-24(31)18-27-25(32)23(8-6-21-10-14-29(3)15-11-21)9-7-22-12-16-30(4)17-13-22/h19-23H,6-18H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate?
methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate has a molecular weight of 480.69 g/mol, XLogP of 2.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[2-[[4-(1-methylpiperidin-4-yl)-2-[2-(1-methylpiperidin-4-yl)ethyl]butanoyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 20715172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).