(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide

C28H33FN4O3 — CID 67981901

IUPAC(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1
InChIKeyFPHDPRSFKKFTRE-DEOSSOPVSA-N
MW492.60 g/mol
LogP6.13
Rot. Bonds8

About (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide

(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide (PubChem CID 67981901) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
PubChem CID67981901
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1
InChIKeyFPHDPRSFKKFTRE-DEOSSOPVSA-N
XLogP6.13
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide (CID 67981901) is (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
The InChIKey is FPHDPRSFKKFTRE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-18(2)17-24(31-27(35)33-28(3,4)5)26(34)32-25-8-6-7-23(30-25)19-9-13-21(14-10-19)36-22-15-11-20(29)12-16-22/h6-16,18,24H,17H2,1-5H3,(H,30,32,34)(H2,31,33,35)/t24-/m0/s1.
What are the key properties of (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide has a molecular weight of 492.60 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide is sourced from PubChem (CID 67981901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).