benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate

C24H27F3N2O4 — CID 154732712

IUPACbenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N2O4/c1-16(2)13-20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20-/m0/s1
InChIKeyBSABALWHQCEFNU-PMACEKPBSA-N
MW464.48 g/mol
LogP4.19
Rot. Bonds10

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

benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 154732712) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID154732712
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N2O4/c1-16(2)13-20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20-/m0/s1
InChIKeyBSABALWHQCEFNU-PMACEKPBSA-N
XLogP4.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate (CID 154732712) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is BSABALWHQCEFNU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-16(2)13-20(29-23(32)33-15-18-11-7-4-8-12-18)22(31)28-19(21(30)24(25,26)27)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 464.48 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 154732712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).