tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate

C21H34F3N3O5 — CID 54153623

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate
SMILESCC(C)C(C(=O)C(F)(F)F)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H34F3N3O5/c1-11(2)14(25-19(31)32-20(5,6)7)18(30)26-17(29)13-9-8-10-27(13)15(12(3)4)16(28)21(22,23)24/h11-15H,8-10H2,1-7H3,(H,25,31)(H,26,29,30)/t13-,14-,15?/m0/s1
InChIKeyOJMHHTCDGHKPBM-ZYOSVBKOSA-N
MW465.51 g/mol
LogP2.80
Rot. Bonds7

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate (PubChem CID 54153623) has the molecular formula C21H34F3N3O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate
PubChem CID54153623
Molecular FormulaC21H34F3N3O5
Molecular Weight465.51 g/mol
Exact Mass465.25
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate
SMILESCC(C)C(C(=O)C(F)(F)F)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H34F3N3O5/c1-11(2)14(25-19(31)32-20(5,6)7)18(30)26-17(29)13-9-8-10-27(13)15(12(3)4)16(28)21(22,23)24/h11-15H,8-10H2,1-7H3,(H,25,31)(H,26,29,30)/t13-,14-,15?/m0/s1
InChIKeyOJMHHTCDGHKPBM-ZYOSVBKOSA-N
XLogP2.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

ZD-8321
CID 9910174
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester
CID 11796530
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-3-methyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 653132
2-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 655333
{(S)-2-Methyl-1-[(S)-2-((S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid isopropyl ester
CID 10789763
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid isopropyl ester
CID 11797855
Boc-Val-Gly-DL-Val-CF3
CID 14861877
1-(2-Acetylamino-propionyl)-pyrrolidine-2-carboxylic acid (3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-amide
CID 21155714
MeOSuc-Ala-Ala-Pro-Val-CF3
CID 44353358
(1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethylcarbamoyl}-ethyl)-carbamic acid tert-butyl ester
CID 44353531
Tfa-Val-Pro-Val-CF3
CID 73345742
Boc-Val-DL-Pro-DL-Val-CF3
CID 73348250

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate (CID 54153623) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate is CC(C)C(C(=O)C(F)(F)F)N1CCC[C@H]1C(=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate?
The InChIKey is OJMHHTCDGHKPBM-ZYOSVBKOSA-N. The full InChI is InChI=1S/C21H34F3N3O5/c1-11(2)14(25-19(31)32-20(5,6)7)18(30)26-17(29)13-9-8-10-27(13)15(12(3)4)16(28)21(22,23)24/h11-15H,8-10H2,1-7H3,(H,25,31)(H,26,29,30)/t13-,14-,15?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate has a molecular weight of 465.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 54153623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).