benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H40F3N3O5 — CID 73349817

IUPACbenzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H40F3N3O5/c1-22(2)31(33(44)25-14-16-28(17-15-25)36(37,38)39)40-30(43)20-42(29-18-26-12-8-9-13-27(26)19-29)34(45)32(23(3)4)41-35(46)47-21-24-10-6-5-7-11-24/h5-17,22-23,29,31-32H,18-21H2,1-4H3,(H,40,43)(H,41,46)/t31-,32-/m0/s1
InChIKeyGVVMUWSONPWKSC-ACHIHNKUSA-N
MW651.73 g/mol
LogP5.98
Rot. Bonds12

About benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 73349817) has the molecular formula C36H40F3N3O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID73349817
Molecular FormulaC36H40F3N3O5
Molecular Weight651.73 g/mol
Exact Mass651.29
IUPAC Namebenzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H40F3N3O5/c1-22(2)31(33(44)25-14-16-28(17-15-25)36(37,38)39)40-30(43)20-42(29-18-26-12-8-9-13-27(26)19-29)34(45)32(23(3)4)41-35(46)47-21-24-10-6-5-7-11-24/h5-17,22-23,29,31-32H,18-21H2,1-4H3,(H,40,43)(H,41,46)/t31-,32-/m0/s1
InChIKeyGVVMUWSONPWKSC-ACHIHNKUSA-N
XLogP5.98
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(4S)-4-[[2-[2,3-dihydro-1H-inden-2-yl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-2,2-difluoro-6-methyl-3-oxoheptanoic acid
CID 11758501
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[4-[2-[[(2S)-2-amino-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]-3-oxo-3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]propanoyl]benzoyl]-N-methylcarbamate
CID 22851059
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
ethyl (2S)-2-[[(2S)-1-[2,3-dihydro-1H-inden-2-yl-(2-oxo-2-phenylmethoxyethyl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 67875418

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 73349817) is benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GVVMUWSONPWKSC-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H40F3N3O5/c1-22(2)31(33(44)25-14-16-28(17-15-25)36(37,38)39)40-30(43)20-42(29-18-26-12-8-9-13-27(26)19-29)34(45)32(23(3)4)41-35(46)47-21-24-10-6-5-7-11-24/h5-17,22-23,29,31-32H,18-21H2,1-4H3,(H,40,43)(H,41,46)/t31-,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 651.73 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-[[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 73349817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).