tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate

C36H45F3N4O4 — CID 70890632

IUPACtert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCCCC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C36H45F3N4O4/c1-35(2,3)47-34(46)40-22-24-43(26-28-15-8-5-9-16-28)23-11-10-19-32(44)42-31(21-20-27-13-6-4-7-14-27)33(45)41-30-18-12-17-29(25-30)36(37,38)39/h4-9,12-18,25,31H,10-11,19-24,26H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t31-/m1/s1
InChIKeyKXSJTCAVRTWQJS-WJOKGBTCSA-N
MW654.77 g/mol
LogP6.96
Rot. Bonds16

About tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate

tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate (PubChem CID 70890632) has the molecular formula C36H45F3N4O4 and a molecular weight of 654.77 g/mol. Its IUPAC name is tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate
PubChem CID70890632
Molecular FormulaC36H45F3N4O4
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Nametert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCCCC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C36H45F3N4O4/c1-35(2,3)47-34(46)40-22-24-43(26-28-15-8-5-9-16-28)23-11-10-19-32(44)42-31(21-20-27-13-6-4-7-14-27)33(45)41-30-18-12-17-29(25-30)36(37,38)39/h4-9,12-18,25,31H,10-11,19-24,26H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t31-/m1/s1
InChIKeyKXSJTCAVRTWQJS-WJOKGBTCSA-N
XLogP6.96
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate with MolForge

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Related Compounds

2-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 91572023
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 69283054
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexyl]carbamate
CID 118411707
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
CID 139378186
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate (CID 70890632) is tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCCCC(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate?
The InChIKey is KXSJTCAVRTWQJS-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H45F3N4O4/c1-35(2,3)47-34(46)40-22-24-43(26-28-15-8-5-9-16-28)23-11-10-19-32(44)42-31(21-20-27-13-6-4-7-14-27)33(45)41-30-18-12-17-29(25-30)36(37,38)39/h4-9,12-18,25,31H,10-11,19-24,26H2,1-3H3,(H,40,46)(H,41,45)(H,42,44)/t31-/m1/s1.
What are the key properties of tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate?
tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate has a molecular weight of 654.77 g/mol, XLogP of 6.96, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzyl-[5-oxo-5-[[(2R)-1-oxo-4-phenyl-1-[3-(trifluoromethyl)anilino]butan-2-yl]amino]pentyl]amino]ethyl]carbamate is sourced from PubChem (CID 70890632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).