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

C32H41F3N4O6 — CID 73350244

IUPACbenzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C32H41F3N4O6/c1-19(2)16-25(29(42)37-24(27(40)32(33,34)35)17-22-12-8-6-9-13-22)38-30(43)26(20(3)4)39-28(41)21(5)36-31(44)45-18-23-14-10-7-11-15-23/h6-15,19-21,24-26H,16-18H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)/t21-,24-,25-,26-/m0/s1
InChIKeyPDLFIYNGGUUVLF-PZYJALBSSA-N
MW634.70 g/mol
LogP3.83
Rot. Bonds15

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

benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 73350244) has the molecular formula C32H41F3N4O6 and a molecular weight of 634.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID73350244
Molecular FormulaC32H41F3N4O6
Molecular Weight634.70 g/mol
Exact Mass634.30
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C32H41F3N4O6/c1-19(2)16-25(29(42)37-24(27(40)32(33,34)35)17-22-12-8-6-9-13-22)38-30(43)26(20(3)4)39-28(41)21(5)36-31(44)45-18-23-14-10-7-11-15-23/h6-15,19-21,24-26H,16-18H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)/t21-,24-,25-,26-/m0/s1
InChIKeyPDLFIYNGGUUVLF-PZYJALBSSA-N
XLogP3.83
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.70
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 73350244) is benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PDLFIYNGGUUVLF-PZYJALBSSA-N. The full InChI is InChI=1S/C32H41F3N4O6/c1-19(2)16-25(29(42)37-24(27(40)32(33,34)35)17-22-12-8-6-9-13-22)38-30(43)26(20(3)4)39-28(41)21(5)36-31(44)45-18-23-14-10-7-11-15-23/h6-15,19-21,24-26H,16-18H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)/t21-,24-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 634.70 g/mol, XLogP of 3.83, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 73350244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).