(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide

C23H30FN3O3 — CID 21345607

IUPAC(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide
SMILESCC(F)(CC[C@H](C[C@@H](O)CCc1ccccc1)C(=O)NCc1ccccn1)C(N)=O
InChIInChI=1S/C23H30FN3O3/c1-23(24,22(25)30)13-12-18(21(29)27-16-19-9-5-6-14-26-19)15-20(28)11-10-17-7-3-2-4-8-17/h2-9,14,18,20,28H,10-13,15-16H2,1H3,(H2,25,30)(H,27,29)/t18-,20+,23?/m1/s1
InChIKeyDGLCBAQHZAMIOT-KPNPHKMBSA-N
MW415.51 g/mol
LogP2.69
Rot. Bonds12

About (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide

(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide (PubChem CID 21345607) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide.

Molecular Properties

Compound Name(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide
PubChem CID21345607
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide
SMILESCC(F)(CC[C@H](C[C@@H](O)CCc1ccccc1)C(=O)NCc1ccccn1)C(N)=O
InChIInChI=1S/C23H30FN3O3/c1-23(24,22(25)30)13-12-18(21(29)27-16-19-9-5-6-14-26-19)15-20(28)11-10-17-7-3-2-4-8-17/h2-9,14,18,20,28H,10-13,15-16H2,1H3,(H2,25,30)(H,27,29)/t18-,20+,23?/m1/s1
InChIKeyDGLCBAQHZAMIOT-KPNPHKMBSA-N
XLogP2.69
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Statine-like inhibitor A
CID 6539218
Statine-like inhibitor 14
CID 6539219
tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S,5R)-3-hydroxy-5-methyl-5-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}-1-phenylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamate
CID 23644687
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(2-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479297
4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 836345
2-(1-{2-Oxo-2-[(2-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid
CID 2738302
3,4-Dimethyl-6-[(pyridin-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2826209
2-cyclohexyl-N-(pyridin-2-ylmethyl)acetamide
CID 806688
(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]amino]-2-methyl-N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]-6-phenylhexanamide
CID 9808761
[7-({3-[(Pyridin-2-ylmethyl)-amino]-propionylamino}-methyl)-6,9-dihydro-5H-benzocyclohepten-5-yl]-acetic acid
CID 22594355
N-((2S,3R)-4-(1-(4-tert-butylpyridin-2-yl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52941347
N-(4-hydroxycyclohexyl)-6-pyridin-2-ylhexanamide
CID 154665747

Frequently Asked Questions

What is the IUPAC name of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide?
The IUPAC name of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide (CID 21345607) is (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide.
What is the SMILES notation for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide?
The canonical SMILES for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide is CC(F)(CC[C@H](C[C@@H](O)CCc1ccccc1)C(=O)NCc1ccccn1)C(N)=O.
What is the InChIKey of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide?
The InChIKey is DGLCBAQHZAMIOT-KPNPHKMBSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-23(24,22(25)30)13-12-18(21(29)27-16-19-9-5-6-14-26-19)15-20(28)11-10-17-7-3-2-4-8-17/h2-9,14,18,20,28H,10-13,15-16H2,1H3,(H2,25,30)(H,27,29)/t18-,20+,23?/m1/s1.
What are the key properties of (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide?
(5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide has a molecular weight of 415.51 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-fluoro-5-[(2S)-2-hydroxy-4-phenylbutyl]-2-methyl-N'-(pyridin-2-ylmethyl)hexanediamide is sourced from PubChem (CID 21345607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).