(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide

C21H28FN5O2 — CID 68527497

IUPAC(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
SMILESCCN(C)C(C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H28FN5O2/c1-4-27(3)14(2)20(28)26-18(11-15-5-8-17(22)9-6-15)21(29)25-13-16-7-10-19(23)24-12-16/h5-10,12,14,18H,4,11,13H2,1-3H3,(H2,23,24)(H,25,29)(H,26,28)/t14?,18-/m0/s1
InChIKeyMRGNTYSELWFNJE-IBYPIGCZSA-N
MW401.49 g/mol
LogP1.49
Rot. Bonds9

About (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide

(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide (PubChem CID 68527497) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
PubChem CID68527497
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
SMILESCCN(C)C(C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H28FN5O2/c1-4-27(3)14(2)20(28)26-18(11-15-5-8-17(22)9-6-15)21(29)25-13-16-7-10-19(23)24-12-16/h5-10,12,14,18H,4,11,13H2,1-3H3,(H2,23,24)(H,25,29)(H,26,28)/t14?,18-/m0/s1
InChIKeyMRGNTYSELWFNJE-IBYPIGCZSA-N
XLogP1.49
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide (CID 68527497) is (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide is CCN(C)C(C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide?
The InChIKey is MRGNTYSELWFNJE-IBYPIGCZSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-4-27(3)14(2)20(28)26-18(11-15-5-8-17(22)9-6-15)21(29)25-13-16-7-10-19(23)24-12-16/h5-10,12,14,18H,4,11,13H2,1-3H3,(H2,23,24)(H,25,29)(H,26,28)/t14?,18-/m0/s1.
What are the key properties of (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide?
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide has a molecular weight of 401.49 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 68527497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).