(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide

C22H28F3N5O2 — CID 67029392

IUPAC(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1cc(F)c(F)cc1F)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C22H28F3N5O2/c1-4-12(2)20(27-3)22(32)30-18(8-14-7-16(24)17(25)9-15(14)23)21(31)29-11-13-5-6-19(26)28-10-13/h5-7,9-10,12,18,20,27H,4,8,11H2,1-3H3,(H2,26,28)(H,29,31)(H,30,32)/t12?,18-,20+/m0/s1
InChIKeyAJSXDVDISYAZNZ-BKZLJTMMSA-N
MW451.49 g/mol
LogP2.06
Rot. Bonds10

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide (PubChem CID 67029392) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide
PubChem CID67029392
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide
SMILESCCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1cc(F)c(F)cc1F)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C22H28F3N5O2/c1-4-12(2)20(27-3)22(32)30-18(8-14-7-16(24)17(25)9-15(14)23)21(31)29-11-13-5-6-19(26)28-10-13/h5-7,9-10,12,18,20,27H,4,8,11H2,1-3H3,(H2,26,28)(H,29,31)(H,30,32)/t12?,18-,20+/m0/s1
InChIKeyAJSXDVDISYAZNZ-BKZLJTMMSA-N
XLogP2.06
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide (CID 67029392) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide is CCC(C)[C@@H](NC)C(=O)N[C@@H](Cc1cc(F)c(F)cc1F)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide?
The InChIKey is AJSXDVDISYAZNZ-BKZLJTMMSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-4-12(2)20(27-3)22(32)30-18(8-14-7-16(24)17(25)9-15(14)23)21(31)29-11-13-5-6-19(26)28-10-13/h5-7,9-10,12,18,20,27H,4,8,11H2,1-3H3,(H2,26,28)(H,29,31)(H,30,32)/t12?,18-,20+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide?
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide has a molecular weight of 451.49 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-(2,4,5-trifluorophenyl)propan-2-yl]-3-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 67029392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).