(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate

C20H27F3N4O5 — CID 139998679

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)CCCCNc1ccccn1)C(=O)N[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H27F3N4O5/c1-12(2)16(17(29)26-13(3)18(30)32-19(31)20(21,22)23)27-15(28)9-5-7-11-25-14-8-4-6-10-24-14/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t13-,16-/m0/s1
InChIKeyWWYCUMQLHGPTRG-BBRMVZONSA-N
MW460.45 g/mol
LogP1.94
Rot. Bonds11

About (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate (PubChem CID 139998679) has the molecular formula C20H27F3N4O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate
PubChem CID139998679
Molecular FormulaC20H27F3N4O5
Molecular Weight460.45 g/mol
Exact Mass460.19
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate
SMILESCC(C)[C@H](NC(=O)CCCCNc1ccccn1)C(=O)N[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C20H27F3N4O5/c1-12(2)16(17(29)26-13(3)18(30)32-19(31)20(21,22)23)27-15(28)9-5-7-11-25-14-8-4-6-10-24-14/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t13-,16-/m0/s1
InChIKeyWWYCUMQLHGPTRG-BBRMVZONSA-N
XLogP1.94
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Acetylamino-3,3,3-trifluoro-2-(5-methyl-pyridin-2-ylamino)-propionic acid methyl ester
CID 609233
Methyl 2-acetamido-3,3,3-trifluoro-2-[(4-methylpyridin-2-yl)amino]propanoate
CID 3598834
Methyl 2-acetamido-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 605295
N-{2-methyl-1-[(pyridin-2-ylamino)carbonyl]propyl}cyclohexanecarboxamide
CID 3239768
ethyl 3,3,3-trifluoro-2-[(5-methylpyridin-2-yl)amino]-N-pentanoylalaninate
CID 659845
N'-(2-fluorophenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
CID 3205214
acetic acid;(3S)-3-amino-6-(diaminomethylideneamino)-N-methyl-N-[6-oxo-2-(pyridin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]hexanamide
CID 44322893
acetic acid;(3S)-3,7-diamino-N-methyl-N-[6-oxo-2-(pyridin-2-ylamino)-4,5-dihydro-1H-pyrimidin-5-yl]heptanamide
CID 44322971
ethyl 3,3,3-trifluoro-N-(4-methylpyridin-2-yl)-2-(pentanoylamino)alaninate
CID 609231
3-Methyl-2-(5-trifluoromethyl-pyridin-2-ylamino)-butyric acid
CID 3106368
US11219618, Example 45
CID 166595798
3,3,3-Trifluoro-2-propionylamino-2-(pyridin-2-ylamino)-propionic acid methyl ester
CID 4594468

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate (CID 139998679) is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate is CC(C)[C@H](NC(=O)CCCCNc1ccccn1)C(=O)N[C@@H](C)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate?
The InChIKey is WWYCUMQLHGPTRG-BBRMVZONSA-N. The full InChI is InChI=1S/C20H27F3N4O5/c1-12(2)16(17(29)26-13(3)18(30)32-19(31)20(21,22)23)27-15(28)9-5-7-11-25-14-8-4-6-10-24-14/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3,(H,24,25)(H,26,29)(H,27,28)/t13-,16-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate?
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate has a molecular weight of 460.45 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 139998679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).