N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane

C21H36F3N5O4 — CID 166157037

IUPACN-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane
SMILESCC.CC.CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NCC(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C17H24F3N5O4.2C2H6/c1-16(2,3)12(25-15(29)17(18,19)20)14(28)23-8-11(26)24-10(7-21)6-9-4-5-22-13(9)27;2*1-2/h9-10,12H,4-6,8H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)(H,25,29);2*1-2H3
InChIKeyMKLHGSKMLWBCLN-UHFFFAOYSA-N
MW479.54 g/mol
LogP1.78
Rot. Bonds7

About N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane

N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane (PubChem CID 166157037) has the molecular formula C21H36F3N5O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane.

Molecular Properties

Compound NameN-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane
PubChem CID166157037
Molecular FormulaC21H36F3N5O4
Molecular Weight479.54 g/mol
Exact Mass479.27
IUPAC NameN-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane
SMILESCC.CC.CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NCC(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C17H24F3N5O4.2C2H6/c1-16(2,3)12(25-15(29)17(18,19)20)14(28)23-8-11(26)24-10(7-21)6-9-4-5-22-13(9)27;2*1-2/h9-10,12H,4-6,8H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)(H,25,29);2*1-2H3
InChIKeyMKLHGSKMLWBCLN-UHFFFAOYSA-N
XLogP1.78
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane?
The IUPAC name of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane (CID 166157037) is N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane.
What is the SMILES notation for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane?
The canonical SMILES for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane is CC.CC.CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NCC(=O)NC(C#N)CC1CCNC1=O.
What is the InChIKey of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane?
The InChIKey is MKLHGSKMLWBCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O4.2C2H6/c1-16(2,3)12(25-15(29)17(18,19)20)14(28)23-8-11(26)24-10(7-21)6-9-4-5-22-13(9)27;2*1-2/h9-10,12H,4-6,8H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)(H,25,29);2*1-2H3.
What are the key properties of N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane?
N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane has a molecular weight of 479.54 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide;ethane is sourced from PubChem (CID 166157037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).