2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid

C24H43N5O4 — CID 176963005

IUPAC2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
SMILESCCc1ccc(CCCCN(CCOC)CCC(NC(=O)N(CC)CC)C(=O)O)nc1NC
InChIInChI=1S/C24H43N5O4/c1-6-19-12-13-20(26-22(19)25-4)11-9-10-15-28(17-18-33-5)16-14-21(23(30)31)27-24(32)29(7-2)8-3/h12-13,21H,6-11,14-18H2,1-5H3,(H,25,26)(H,27,32)(H,30,31)
InChIKeyFGINOICYDOMDAT-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.85
Rot. Bonds17

About 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid

2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid (PubChem CID 176963005) has the molecular formula C24H43N5O4 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
PubChem CID176963005
Molecular FormulaC24H43N5O4
Molecular Weight465.64 g/mol
Exact Mass465.33
IUPAC Name2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
SMILESCCc1ccc(CCCCN(CCOC)CCC(NC(=O)N(CC)CC)C(=O)O)nc1NC
InChIInChI=1S/C24H43N5O4/c1-6-19-12-13-20(26-22(19)25-4)11-9-10-15-28(17-18-33-5)16-14-21(23(30)31)27-24(32)29(7-2)8-3/h12-13,21H,6-11,14-18H2,1-5H3,(H,25,26)(H,27,32)(H,30,31)
InChIKeyFGINOICYDOMDAT-UHFFFAOYSA-N
XLogP2.85
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid with MolForge

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Related Compounds

4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[[2-(methoxycarbonylamino)acetyl]amino]butanoic acid;propane
CID 176961920
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
CID 176962357
2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
CID 176962027
methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
CID 153342613
ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
CID 176962174
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-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate
CID 153342672
methyl 4-[2,2-difluoroethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]butanoate
CID 166106837
4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid
CID 166106793
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]butanoic acid
CID 61447549
2-acetamido-4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;ethane
CID 176962151
3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
CID 171832857

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?
The IUPAC name of 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid (CID 176963005) is 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?
The canonical SMILES for 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid is CCc1ccc(CCCCN(CCOC)CCC(NC(=O)N(CC)CC)C(=O)O)nc1NC.
What is the InChIKey of 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?
The InChIKey is FGINOICYDOMDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O4/c1-6-19-12-13-20(26-22(19)25-4)11-9-10-15-28(17-18-33-5)16-14-21(23(30)31)27-24(32)29(7-2)8-3/h12-13,21H,6-11,14-18H2,1-5H3,(H,25,26)(H,27,32)(H,30,31).
What are the key properties of 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid?
2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid has a molecular weight of 465.64 g/mol, XLogP of 2.85, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylamino)-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid is sourced from PubChem (CID 176963005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).