tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate

C34H50F2N4O6 — CID 56655042

IUPACtert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNCCNC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C34H50F2N4O6/c1-33(2,3)45-31(43)39-26(22-24-21-25(35)15-16-27(24)36)14-10-11-17-37-18-19-38-30(42)29(41)28(20-23-12-8-7-9-13-23)40-32(44)46-34(4,5)6/h7-9,12-13,15-16,21,26,28-29,37,41H,10-11,14,17-20,22H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)
InChIKeyVJFWYYSXQXVWGV-UHFFFAOYSA-N
MW648.79 g/mol
LogP4.77
Rot. Bonds16

About tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate (PubChem CID 56655042) has the molecular formula C34H50F2N4O6 and a molecular weight of 648.79 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate
PubChem CID56655042
Molecular FormulaC34H50F2N4O6
Molecular Weight648.79 g/mol
Exact Mass648.37
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNCCNC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F
InChIInChI=1S/C34H50F2N4O6/c1-33(2,3)45-31(43)39-26(22-24-21-25(35)15-16-27(24)36)14-10-11-17-37-18-19-38-30(42)29(41)28(20-23-12-8-7-9-13-23)40-32(44)46-34(4,5)6/h7-9,12-13,15-16,21,26,28-29,37,41H,10-11,14,17-20,22H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)
InChIKeyVJFWYYSXQXVWGV-UHFFFAOYSA-N
XLogP4.77
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.79
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate with MolForge

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Related Compounds

L-685,458
CID 5479543
Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylpropyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479284
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S,2S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479285
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479286
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-(3-phenylpropyl)pentan-2-yl]carbamate
CID 5479341
Hydroxyethylene deriv. 11
CID 6326372
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate (CID 56655042) is tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNCCNC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate?
The InChIKey is VJFWYYSXQXVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F2N4O6/c1-33(2,3)45-31(43)39-26(22-24-21-25(35)15-16-27(24)36)14-10-11-17-37-18-19-38-30(42)29(41)28(20-23-12-8-7-9-13-23)40-32(44)46-34(4,5)6/h7-9,12-13,15-16,21,26,28-29,37,41H,10-11,14,17-20,22H2,1-6H3,(H,38,42)(H,39,43)(H,40,44).
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate has a molecular weight of 648.79 g/mol, XLogP of 4.77, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)-6-[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]ethylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 56655042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).