tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate

C28H33F3N4O6 — CID 91299788

IUPACtert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate
SMILESCC(=O)O/N=C(/N)c1ccc(CNC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(CNC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C28H33F3N4O6/c1-17(36)41-35-24(32)21-10-8-18(9-11-21)15-33-25(38)22(14-23(37)40-27(2,3)4)13-19-6-5-7-20(12-19)16-34-26(39)28(29,30)31/h5-12,22H,13-16H2,1-4H3,(H2,32,35)(H,33,38)(H,34,39)/t22-/m1/s1
InChIKeyBJSCYSGHAYSXNU-JOCHJYFZSA-N
MW578.59 g/mol
LogP3.26
Rot. Bonds11

About tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate

tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate (PubChem CID 91299788) has the molecular formula C28H33F3N4O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate
PubChem CID91299788
Molecular FormulaC28H33F3N4O6
Molecular Weight578.59 g/mol
Exact Mass578.24
IUPAC Nametert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate
SMILESCC(=O)O/N=C(/N)c1ccc(CNC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(CNC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C28H33F3N4O6/c1-17(36)41-35-24(32)21-10-8-18(9-11-21)15-33-25(38)22(14-23(37)40-27(2,3)4)13-19-6-5-7-20(12-19)16-34-26(39)28(29,30)31/h5-12,22H,13-16H2,1-4H3,(H2,32,35)(H,33,38)(H,34,39)/t22-/m1/s1
InChIKeyBJSCYSGHAYSXNU-JOCHJYFZSA-N
XLogP3.26
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-[4-[[(2-aminoacetyl)amino]methyl]phenyl]methylidene]amino] acetate;2,2,2-trifluoro-N-[(3-methylphenyl)methyl]acetamide
CID 143659941
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
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
tert-butyl 3-[3-[[[3-(diaminomethylideneamino)benzoyl]amino]methyl]phenyl]butanoate
CID 70209258
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate?
The IUPAC name of tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate (CID 91299788) is tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate.
What is the SMILES notation for tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate?
The canonical SMILES for tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate is CC(=O)O/N=C(/N)c1ccc(CNC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(CNC(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate?
The InChIKey is BJSCYSGHAYSXNU-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33F3N4O6/c1-17(36)41-35-24(32)21-10-8-18(9-11-21)15-33-25(38)22(14-23(37)40-27(2,3)4)13-19-6-5-7-20(12-19)16-34-26(39)28(29,30)31/h5-12,22H,13-16H2,1-4H3,(H2,32,35)(H,33,38)(H,34,39)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate?
tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate has a molecular weight of 578.59 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate is sourced from PubChem (CID 91299788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).