methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate

C26H37N3O6 — CID 162756058

IUPACmethyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
SMILESCOC(=O)C(COCC1=CCCC=C1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1
InChIInChI=1S/C26H37N3O6/c1-19-13-14-27-22(16-19)29(25(32)35-26(2,3)4)15-9-12-23(30)28-21(24(31)33-5)18-34-17-20-10-7-6-8-11-20/h7,10-11,13-14,16,21H,6,8-9,12,15,17-18H2,1-5H3,(H,28,30)
InChIKeyJPOKMYMHQYQJFH-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.86
Rot. Bonds11

About methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate

methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate (PubChem CID 162756058) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
PubChem CID162756058
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Namemethyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
SMILESCOC(=O)C(COCC1=CCCC=C1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1
InChIInChI=1S/C26H37N3O6/c1-19-13-14-27-22(16-19)29(25(32)35-26(2,3)4)15-9-12-23(30)28-21(24(31)33-5)18-34-17-20-10-7-6-8-11-20/h7,10-11,13-14,16,21H,6,8-9,12,15,17-18H2,1-5H3,(H,28,30)
InChIKeyJPOKMYMHQYQJFH-UHFFFAOYSA-N
XLogP3.86
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?
The IUPAC name of methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate (CID 162756058) is methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate.
What is the SMILES notation for methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?
The canonical SMILES for methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate is COC(=O)C(COCC1=CCCC=C1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1.
What is the InChIKey of methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?
The InChIKey is JPOKMYMHQYQJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-19-13-14-27-22(16-19)29(25(32)35-26(2,3)4)15-9-12-23(30)28-21(24(31)33-5)18-34-17-20-10-7-6-8-11-20/h7,10-11,13-14,16,21H,6,8-9,12,15,17-18H2,1-5H3,(H,28,30).
What are the key properties of methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?
methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate has a molecular weight of 487.60 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexa-1,5-dien-1-ylmethoxy)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate is sourced from PubChem (CID 162756058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).