(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide

C20H27F2N3O2 — CID 118934263

IUPAC(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C
InChIInChI=1S/C20H27F2N3O2/c1-4-8-23-19(26)18(12-15-10-16(21)13-17(22)11-15)25-20(27)24-9-6-5-7-14(2)3/h1,10-11,13-14,18H,5-9,12H2,2-3H3,(H,23,26)(H2,24,25,27)/t18-/m0/s1
InChIKeyJGEPGAXQGVMAKC-SFHVURJKSA-N
MW379.45 g/mol
LogP2.75
Rot. Bonds10

About (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide (PubChem CID 118934263) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide
PubChem CID118934263
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C
InChIInChI=1S/C20H27F2N3O2/c1-4-8-23-19(26)18(12-15-10-16(21)13-17(22)11-15)25-20(27)24-9-6-5-7-14(2)3/h1,10-11,13-14,18H,5-9,12H2,2-3H3,(H,23,26)(H2,24,25,27)/t18-/m0/s1
InChIKeyJGEPGAXQGVMAKC-SFHVURJKSA-N
XLogP2.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)butanamide
CID 145029923
[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 118934170
[2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 145029898
[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934349
2-[[(E)-3-cyclopentylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)-N-pent-4-ynylpropanamide
CID 145029908
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2R)-2-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009319

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide (CID 118934263) is (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide is C#CCNC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide?
The InChIKey is JGEPGAXQGVMAKC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-4-8-23-19(26)18(12-15-10-16(21)13-17(22)11-15)25-20(27)24-9-6-5-7-14(2)3/h1,10-11,13-14,18H,5-9,12H2,2-3H3,(H,23,26)(H2,24,25,27)/t18-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide has a molecular weight of 379.45 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 118934263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).