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

C18H30F3N3O5 — CID 14861877

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C18H30F3N3O5/c1-9(2)12(14(26)18(19,20)21)23-11(25)8-22-15(27)13(10(3)4)24-16(28)29-17(5,6)7/h9-10,12-13H,8H2,1-7H3,(H,22,27)(H,23,25)(H,24,28)/t12?,13-/m0/s1
InChIKeyXVGRLDBRDUPFAC-ABLWVSNPSA-N
MW425.45 g/mol
LogP1.92
Rot. Bonds8

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

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate (PubChem CID 14861877) has the molecular formula C18H30F3N3O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate
PubChem CID14861877
Molecular FormulaC18H30F3N3O5
Molecular Weight425.45 g/mol
Exact Mass425.21
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C18H30F3N3O5/c1-9(2)12(14(26)18(19,20)21)23-11(25)8-22-15(27)13(10(3)4)24-16(28)29-17(5,6)7/h9-10,12-13H,8H2,1-7H3,(H,22,27)(H,23,25)(H,24,28)/t12?,13-/m0/s1
InChIKeyXVGRLDBRDUPFAC-ABLWVSNPSA-N
XLogP1.92
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
[(S)-1-(3-Ethylcarbamoyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 44330943
(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
Boc-Val-DL-Pro-DL-Val-CF3
CID 73348250
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid ethyl ester
CID 73348493
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid isobutyl ester
CID 73353041
Boc-Val-D-Pro-DL-Val-CF3
CID 73355884
(S)-2-((S)-2-Acetylamino-3-methyl-butanoylamino)-3-methyl-N-[(S)-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-ethyl]-butyramide
CID 10503801
(S)-2-((S)-2-Acetylamino-3-methyl-butanoylamino)-3-methyl-N-[(R)-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-ethyl]-butyramide
CID 10647279
(S)-2-Acetylamino-3-methyl-N-{(S)-2-methyl-1-[(S)-3-methyl-1-(3,3,3-trifluoro-1-methyl-2-oxo-propylcarbamoyl)-butylcarbamoyl]-propyl}-butyramide
CID 10672830

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate (CID 14861877) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate is CC(C)C(NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate?
The InChIKey is XVGRLDBRDUPFAC-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H30F3N3O5/c1-9(2)12(14(26)18(19,20)21)23-11(25)8-22-15(27)13(10(3)4)24-16(28)29-17(5,6)7/h9-10,12-13H,8H2,1-7H3,(H,22,27)(H,23,25)(H,24,28)/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate has a molecular weight of 425.45 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 14861877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).