methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate

C40H52N8O4 — CID 166910829

IUPACmethyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate
SMILESCOC(=O)C(CC1CC(CN(Cc2ccccn2)Cc2ccccn2)C(O)C(CN(Cc2ccccn2)Cc2ccccn2)C1)NC(=O)CCCN
InChIInChI=1S/C40H52N8O4/c1-52-40(51)37(46-38(49)15-10-16-41)23-30-21-31(24-47(26-33-11-2-6-17-42-33)27-34-12-3-7-18-43-34)39(50)32(22-30)25-48(28-35-13-4-8-19-44-35)29-36-14-5-9-20-45-36/h2-9,11-14,17-20,30-32,37,39,50H,10,15-16,21-29,41H2,1H3,(H,46,49)
InChIKeyQQKLIIMDAAOKJV-UHFFFAOYSA-N
MW708.91 g/mol
LogP3.76
Rot. Bonds19

About methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate

methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate (PubChem CID 166910829) has the molecular formula C40H52N8O4 and a molecular weight of 708.91 g/mol. Its IUPAC name is methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate
PubChem CID166910829
Molecular FormulaC40H52N8O4
Molecular Weight708.91 g/mol
Exact Mass708.41
IUPAC Namemethyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate
SMILESCOC(=O)C(CC1CC(CN(Cc2ccccn2)Cc2ccccn2)C(O)C(CN(Cc2ccccn2)Cc2ccccn2)C1)NC(=O)CCCN
InChIInChI=1S/C40H52N8O4/c1-52-40(51)37(46-38(49)15-10-16-41)23-30-21-31(24-47(26-33-11-2-6-17-42-33)27-34-12-3-7-18-43-34)39(50)32(22-30)25-48(28-35-13-4-8-19-44-35)29-36-14-5-9-20-45-36/h2-9,11-14,17-20,30-32,37,39,50H,10,15-16,21-29,41H2,1H3,(H,46,49)
InChIKeyQQKLIIMDAAOKJV-UHFFFAOYSA-N
XLogP3.76
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate?
The IUPAC name of methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate (CID 166910829) is methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate.
What is the SMILES notation for methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate?
The canonical SMILES for methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate is COC(=O)C(CC1CC(CN(Cc2ccccn2)Cc2ccccn2)C(O)C(CN(Cc2ccccn2)Cc2ccccn2)C1)NC(=O)CCCN.
What is the InChIKey of methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate?
The InChIKey is QQKLIIMDAAOKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N8O4/c1-52-40(51)37(46-38(49)15-10-16-41)23-30-21-31(24-47(26-33-11-2-6-17-42-33)27-34-12-3-7-18-43-34)39(50)32(22-30)25-48(28-35-13-4-8-19-44-35)29-36-14-5-9-20-45-36/h2-9,11-14,17-20,30-32,37,39,50H,10,15-16,21-29,41H2,1H3,(H,46,49).
What are the key properties of methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate?
methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate has a molecular weight of 708.91 g/mol, XLogP of 3.76, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminobutanoylamino)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxycyclohexyl]propanoate is sourced from PubChem (CID 166910829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).