(2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

C20H35F3N4O4 — CID 71455700

IUPAC(2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C20H35F3N4O4/c1-6-8-9-24-15(28)11-25-17(29)14(10-12(3)4)26-18(30)16(13(5)7-2)27-19(31)20(21,22)23/h12-14,16H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/t13-,14-,16-/m0/s1
InChIKeyWNYDMVZXIIZBJP-DZKIICNBSA-N
MW452.52 g/mol
LogP1.64
Rot. Bonds13

About (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide

(2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 71455700) has the molecular formula C20H35F3N4O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
PubChem CID71455700
Molecular FormulaC20H35F3N4O4
Molecular Weight452.52 g/mol
Exact Mass452.26
IUPAC Name(2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide
SMILESCCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC
InChIInChI=1S/C20H35F3N4O4/c1-6-8-9-24-15(28)11-25-17(29)14(10-12(3)4)26-18(30)16(13(5)7-2)27-19(31)20(21,22)23/h12-14,16H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/t13-,14-,16-/m0/s1
InChIKeyWNYDMVZXIIZBJP-DZKIICNBSA-N
XLogP1.64
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Elastins
CID 439221
(2S)-N-(cyanomethyl)-4-methyl-2-{[(2S)-1,1,1-trifluorohexan-2-yl]amino}pentanamide
CID 23648298
Immunosuppressant Cyclosporin O
CID 11170764
Chrysosporide
CID 16091636
(2S)-N-(cyanomethyl)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanamide
CID 23648297
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-4-methylpentanamide
CID 9883382
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylpentanamide
CID 9926925
1-(2-Acetylamino-propionyl)-pyrrolidine-2-carboxylic acid (3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-amide
CID 21155714
N-Acetylglycyl-L-lysyl-L-leucinamide
CID 71369766
Ac-N(Pr)Gly-Val-Pro-Val-CF3
CID 73348743
Ac-Val-Pro-Val-CF3
CID 73353306
Ac-Ala-Pro-Val-CF3
CID 73354687

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide (CID 71455700) is (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is CCCCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
The InChIKey is WNYDMVZXIIZBJP-DZKIICNBSA-N. The full InChI is InChI=1S/C20H35F3N4O4/c1-6-8-9-24-15(28)11-25-17(29)14(10-12(3)4)26-18(30)16(13(5)7-2)27-19(31)20(21,22)23/h12-14,16H,6-11H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/t13-,14-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide?
(2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 452.52 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 71455700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).