(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide

C14H23F3N4O3 — CID 71653718

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@]1(C(F)(F)F)CCCN1)C(=O)NCC(N)=O
InChIInChI=1S/C14H23F3N4O3/c1-8(2)6-9(11(23)19-7-10(18)22)21-12(24)13(14(15,16)17)4-3-5-20-13/h8-9,20H,3-7H2,1-2H3,(H2,18,22)(H,19,23)(H,21,24)/t9-,13-/m0/s1
InChIKeyLVGUITLLQYCMHO-ZANVPECISA-N
MW352.36 g/mol
LogP-0.20
Rot. Bonds7

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 71653718) has the molecular formula C14H23F3N4O3 and a molecular weight of 352.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID71653718
Molecular FormulaC14H23F3N4O3
Molecular Weight352.36 g/mol
Exact Mass352.17
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@]1(C(F)(F)F)CCCN1)C(=O)NCC(N)=O
InChIInChI=1S/C14H23F3N4O3/c1-8(2)6-9(11(23)19-7-10(18)22)21-12(24)13(14(15,16)17)4-3-5-20-13/h8-9,20H,3-7H2,1-2H3,(H2,18,22)(H,19,23)(H,21,24)/t9-,13-/m0/s1
InChIKeyLVGUITLLQYCMHO-ZANVPECISA-N
XLogP-0.20
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 71653718) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@]1(C(F)(F)F)CCCN1)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is LVGUITLLQYCMHO-ZANVPECISA-N. The full InChI is InChI=1S/C14H23F3N4O3/c1-8(2)6-9(11(23)19-7-10(18)22)21-12(24)13(14(15,16)17)4-3-5-20-13/h8-9,20H,3-7H2,1-2H3,(H2,18,22)(H,19,23)(H,21,24)/t9-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 352.36 g/mol, XLogP of -0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71653718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).