methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate

C20H36N4O3 — CID 153342613

IUPACmethyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
SMILESCCc1ccc(CCCCN(CCOC)CCC(N)C(=O)OC)nc1NC
InChIInChI=1S/C20H36N4O3/c1-5-16-9-10-17(23-19(16)22-2)8-6-7-12-24(14-15-26-3)13-11-18(21)20(25)27-4/h9-10,18H,5-8,11-15,21H2,1-4H3,(H,22,23)
InChIKeyDOZYOGFQQCGYIG-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.85
Rot. Bonds14

About methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate

methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate (PubChem CID 153342613) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
PubChem CID153342613
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Namemethyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
SMILESCCc1ccc(CCCCN(CCOC)CCC(N)C(=O)OC)nc1NC
InChIInChI=1S/C20H36N4O3/c1-5-16-9-10-17(23-19(16)22-2)8-6-7-12-24(14-15-26-3)13-11-18(21)20(25)27-4/h9-10,18H,5-8,11-15,21H2,1-4H3,(H,22,23)
InChIKeyDOZYOGFQQCGYIG-UHFFFAOYSA-N
XLogP1.85
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 176963005
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane
CID 176961920
methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate
CID 153342672
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
CID 176962357
ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
CID 176962174
2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
CID 176962027
2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 153342771
methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate
CID 166106837
3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
CID 171832857
tert-butyl 2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 139473961
methyl 2-amino-4-(dibutylamino)butanoate
CID 63028607
cyclobutane;[5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]-2-hydroxypent-1-en-3-yl]azanide;yttrium
CID 171832856

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate?
The IUPAC name of methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate (CID 153342613) is methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate.
What is the SMILES notation for methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate?
The canonical SMILES for methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate is CCc1ccc(CCCCN(CCOC)CCC(N)C(=O)OC)nc1NC.
What is the InChIKey of methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate?
The InChIKey is DOZYOGFQQCGYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-5-16-9-10-17(23-19(16)22-2)8-6-7-12-24(14-15-26-3)13-11-18(21)20(25)27-4/h9-10,18H,5-8,11-15,21H2,1-4H3,(H,22,23).
What are the key properties of methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate?
methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate has a molecular weight of 380.53 g/mol, XLogP of 1.85, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate is sourced from PubChem (CID 153342613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).