tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate

C36H44F2N4O6 — CID 163954546

IUPACtert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)c1cccc(NC(=O)C[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C36H44F2N4O6/c1-35(2,3)47-33(45)41-28(17-23-11-8-7-9-12-23)21-31(43)40-27-14-10-13-24(19-27)32(44)39-22-29(42-34(46)48-36(4,5)6)20-25-18-26(37)15-16-30(25)38/h7-16,18-19,28-29H,17,20-22H2,1-6H3,(H,39,44)(H,40,43)(H,41,45)(H,42,46)/t28-,29?/m1/s1
InChIKeySCFAHVFINNCZDO-FICMROCWSA-N
MW666.77 g/mol
LogP6.30
Rot. Bonds12

About tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate (PubChem CID 163954546) has the molecular formula C36H44F2N4O6 and a molecular weight of 666.77 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
PubChem CID163954546
Molecular FormulaC36H44F2N4O6
Molecular Weight666.77 g/mol
Exact Mass666.32
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)c1cccc(NC(=O)C[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1)Cc1cc(F)ccc1F
InChIInChI=1S/C36H44F2N4O6/c1-35(2,3)47-33(45)41-28(17-23-11-8-7-9-12-23)21-31(43)40-27-14-10-13-24(19-27)32(44)39-22-29(42-34(46)48-36(4,5)6)20-25-18-26(37)15-16-30(25)38/h7-16,18-19,28-29H,17,20-22H2,1-6H3,(H,39,44)(H,40,43)(H,41,45)(H,42,46)/t28-,29?/m1/s1
InChIKeySCFAHVFINNCZDO-FICMROCWSA-N
XLogP6.30
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

[1-[3-[[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamoyl]phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-5-phenylmethoxypentan-3-yl] butanoate
CID 58075947
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
CID 123731336
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
CID 58075960
tert-butyl N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9161852
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
benzyl N-[8-amino-1-(2,5-difluorophenyl)-7,7-dimethyl-4-oxooctan-2-yl]carbamate
CID 58075997
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate (CID 163954546) is tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)c1cccc(NC(=O)C[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate?
The InChIKey is SCFAHVFINNCZDO-FICMROCWSA-N. The full InChI is InChI=1S/C36H44F2N4O6/c1-35(2,3)47-33(45)41-28(17-23-11-8-7-9-12-23)21-31(43)40-27-14-10-13-24(19-27)32(44)39-22-29(42-34(46)48-36(4,5)6)20-25-18-26(37)15-16-30(25)38/h7-16,18-19,28-29H,17,20-22H2,1-6H3,(H,39,44)(H,40,43)(H,41,45)(H,42,46)/t28-,29?/m1/s1.
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate has a molecular weight of 666.77 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 163954546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).