(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide

C21H27F2N5O2 — CID 67029449

IUPAC(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H27F2N5O2/c1-3-12(2)19(25)21(30)28-17(9-13-4-6-15(22)16(23)8-13)20(29)27-11-14-5-7-18(24)26-10-14/h4-8,10,12,17,19H,3,9,11,25H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)/t12?,17-,19-/m0/s1
InChIKeyRFKWEXSFHNISAR-AYCODJOZSA-N
MW419.48 g/mol
LogP1.66
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide

(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 67029449) has the molecular formula C21H27F2N5O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID67029449
Molecular FormulaC21H27F2N5O2
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C21H27F2N5O2/c1-3-12(2)19(25)21(30)28-17(9-13-4-6-15(22)16(23)8-13)20(29)27-11-14-5-7-18(24)26-10-14/h4-8,10,12,17,19H,3,9,11,25H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)/t12?,17-,19-/m0/s1
InChIKeyRFKWEXSFHNISAR-AYCODJOZSA-N
XLogP1.66
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide (CID 67029449) is (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is RFKWEXSFHNISAR-AYCODJOZSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-3-12(2)19(25)21(30)28-17(9-13-4-6-15(22)16(23)8-13)20(29)27-11-14-5-7-18(24)26-10-14/h4-8,10,12,17,19H,3,9,11,25H2,1-2H3,(H2,24,26)(H,27,29)(H,28,30)/t12?,17-,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
(2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 419.48 g/mol, XLogP of 1.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 67029449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).