(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide

C23H32FN5O2 — CID 67029722

IUPAC(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILESCCC(C)[C@H](C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1ccc(N)nc1)N(C)C
InChIInChI=1S/C23H32FN5O2/c1-5-15(2)21(29(3)4)23(31)28-19(12-16-7-6-8-18(24)11-16)22(30)27-14-17-9-10-20(25)26-13-17/h6-11,13,15,19,21H,5,12,14H2,1-4H3,(H2,25,26)(H,27,30)(H,28,31)/t15?,19-,21+/m0/s1
InChIKeyNQDBWUZEHBDQEM-PLIICFKJSA-N
MW429.54 g/mol
LogP2.12
Rot. Bonds10

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide (PubChem CID 67029722) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID67029722
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Name(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
SMILESCCC(C)[C@H](C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1ccc(N)nc1)N(C)C
InChIInChI=1S/C23H32FN5O2/c1-5-15(2)21(29(3)4)23(31)28-19(12-16-7-6-8-18(24)11-16)22(30)27-14-17-9-10-20(25)26-13-17/h6-11,13,15,19,21H,5,12,14H2,1-4H3,(H2,25,26)(H,27,30)(H,28,31)/t15?,19-,21+/m0/s1
InChIKeyNQDBWUZEHBDQEM-PLIICFKJSA-N
XLogP2.12
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(methylsulfonyl)amino]pentanamide
CID 59252898
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(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]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(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-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
(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-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 59252924
(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
CID 67195003
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide (CID 67029722) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide is CCC(C)[C@H](C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1ccc(N)nc1)N(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
The InChIKey is NQDBWUZEHBDQEM-PLIICFKJSA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-5-15(2)21(29(3)4)23(31)28-19(12-16-7-6-8-18(24)11-16)22(30)27-14-17-9-10-20(25)26-13-17/h6-11,13,15,19,21H,5,12,14H2,1-4H3,(H2,25,26)(H,27,30)(H,28,31)/t15?,19-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide?
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide has a molecular weight of 429.54 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 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]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide is sourced from PubChem (CID 67029722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).