benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate

C35H40F3N5O6 — CID 162614039

IUPACbenzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESC[C@H](NC(=O)[C@@H](CCc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H40F3N5O6/c1-22(30(44)40-20-24-10-15-26(16-11-24)29(39)43-32(46)48-21-25-8-6-5-7-9-25)41-31(45)28(42-33(47)49-34(2,3)4)19-14-23-12-17-27(18-13-23)35(36,37)38/h5-13,15-18,22,28H,14,19-21H2,1-4H3,(H,40,44)(H,41,45)(H,42,47)(H2,39,43,46)/t22-,28+/m0/s1
InChIKeyZQNDAZDTONZLCU-RBISFHTESA-N
MW683.73 g/mol
LogP5.39
Rot. Bonds12

About benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 162614039) has the molecular formula C35H40F3N5O6 and a molecular weight of 683.73 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID162614039
Molecular FormulaC35H40F3N5O6
Molecular Weight683.73 g/mol
Exact Mass683.29
IUPAC Namebenzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESC[C@H](NC(=O)[C@@H](CCc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H40F3N5O6/c1-22(30(44)40-20-24-10-15-26(16-11-24)29(39)43-32(46)48-21-25-8-6-5-7-9-25)41-31(45)28(42-33(47)49-34(2,3)4)19-14-23-12-17-27(18-13-23)35(36,37)38/h5-13,15-18,22,28H,14,19-21H2,1-4H3,(H,40,44)(H,41,45)(H,42,47)(H2,39,43,46)/t22-,28+/m0/s1
InChIKeyZQNDAZDTONZLCU-RBISFHTESA-N
XLogP5.39
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate with MolForge

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Related Compounds

benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159773774
benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 88882645
benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 155055916
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2R)-1-[2-[4-(aminomethyl)benzoyl]hydrazinyl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 58794955
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate (CID 162614039) is benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate is C[C@H](NC(=O)[C@@H](CCc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is ZQNDAZDTONZLCU-RBISFHTESA-N. The full InChI is InChI=1S/C35H40F3N5O6/c1-22(30(44)40-20-24-10-15-26(16-11-24)29(39)43-32(46)48-21-25-8-6-5-7-9-25)41-31(45)28(42-33(47)49-34(2,3)4)19-14-23-12-17-27(18-13-23)35(36,37)38/h5-13,15-18,22,28H,14,19-21H2,1-4H3,(H,40,44)(H,41,45)(H,42,47)(H2,39,43,46)/t22-,28+/m0/s1.
What are the key properties of benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 683.73 g/mol, XLogP of 5.39, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 162614039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).