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

C22H30F3N3O5 — CID 73349818

IUPACbenzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)CN(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C22H30F3N3O5/c1-13(2)17(19(30)22(23,24)25)26-16(29)11-28(5)20(31)18(14(3)4)27-21(32)33-12-15-9-7-6-8-10-15/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,26,29)(H,27,32)/t17?,18-/m0/s1
InChIKeyRQXIQVUZDDRRFA-ZVAWYAOSSA-N
MW473.49 g/mol
LogP2.67
Rot. Bonds10

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

benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 73349818) has the molecular formula C22H30F3N3O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID73349818
Molecular FormulaC22H30F3N3O5
Molecular Weight473.49 g/mol
Exact Mass473.21
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)CN(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C22H30F3N3O5/c1-13(2)17(19(30)22(23,24)25)26-16(29)11-28(5)20(31)18(14(3)4)27-21(32)33-12-15-9-7-6-8-10-15/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,26,29)(H,27,32)/t17?,18-/m0/s1
InChIKeyRQXIQVUZDDRRFA-ZVAWYAOSSA-N
XLogP2.67
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate (CID 73349818) is benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)CN(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is RQXIQVUZDDRRFA-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H30F3N3O5/c1-13(2)17(19(30)22(23,24)25)26-16(29)11-28(5)20(31)18(14(3)4)27-21(32)33-12-15-9-7-6-8-10-15/h6-10,13-14,17-18H,11-12H2,1-5H3,(H,26,29)(H,27,32)/t17?,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 473.49 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[methyl-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 73349818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).