(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

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Related Compounds

(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2S)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(propan-2-yl)amino]butanamide
CID 68530004
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
CID 68531591
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
CID 67029722
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methyl-1H-pyrrole-2-carboxamide
CID 67030303
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 67205627

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).