tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

C31H45F3N4O9 — CID 176596233

IUPACtert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(N)=N/C3CC(CC(O)CO)(NC(=O)C(F)(F)F)C3)ccc2O1
InChIInChI=1S/C31H45F3N4O9/c1-27(2,3)45-25(42)29(7,47-38-26(43)46-28(4,5)6)22-11-9-17-12-18(8-10-21(17)44-22)23(35)36-19-13-30(14-19,15-20(40)16-39)37-24(41)31(32,33)34/h8,10,12,19-20,22,39-40H,9,11,13-16H2,1-7H3,(H2,35,36)(H,37,41)(H,38,43)/t19?,20?,22-,29+,30?/m1/s1
InChIKeyJDOAIMJEDTWFQF-OXGABDAZSA-N
MW674.71 g/mol
LogP2.97
Rot. Bonds10

About tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (PubChem CID 176596233) has the molecular formula C31H45F3N4O9 and a molecular weight of 674.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
PubChem CID176596233
Molecular FormulaC31H45F3N4O9
Molecular Weight674.71 g/mol
Exact Mass674.31
IUPAC Nametert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(N)=N/C3CC(CC(O)CO)(NC(=O)C(F)(F)F)C3)ccc2O1
InChIInChI=1S/C31H45F3N4O9/c1-27(2,3)45-25(42)29(7,47-38-26(43)46-28(4,5)6)22-11-9-17-12-18(8-10-21(17)44-22)23(35)36-19-13-30(14-19,15-20(40)16-39)37-24(41)31(32,33)34/h8,10,12,19-20,22,39-40H,9,11,13-16H2,1-7H3,(H2,35,36)(H,37,41)(H,38,43)/t19?,20?,22-,29+,30?/m1/s1
InChIKeyJDOAIMJEDTWFQF-OXGABDAZSA-N
XLogP2.97
TPSA191.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.71
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 168891474
N-[3-[[amino-[(2R)-2-[(2S)-2-methoxy-3-oxobutan-2-yl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]-1-(2,3-dihydroxypropyl)cyclobutyl]-2,2,2-trifluoroacetamide
CID 169864114
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)-3-hydroxycyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763058
(2S)-2-[(2R)-6-[N'-[3-amino-3-(hydroxymethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763083
(2S)-2-[(2R)-6-[N'-[3-(aminomethyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763101
tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[(2R,4R)-2-methylpiperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 168763119
tert-butyl 2-[(2R)-6-[N-hydroxy-N'-[1-[2-(phenylmethoxycarbonylamino)ethyl]cyclopropyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 168763128
(2S)-2-[(2R)-6-[N'-[3-amino-3-(2,3-dihydroxypropyl)cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763138
tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 168763144
(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.3]hexan-5-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 168763148
(2S)-2-aminooxy-2-[(2R)-6-[N'-[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 168763154
(2S)-2-[(2R)-6-[N'-(3-amino-3-methylcyclobutyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoic acid
CID 168763164

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (CID 176596233) is tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is CC(C)(C)OC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(N)=N/C3CC(CC(O)CO)(NC(=O)C(F)(F)F)C3)ccc2O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The InChIKey is JDOAIMJEDTWFQF-OXGABDAZSA-N. The full InChI is InChI=1S/C31H45F3N4O9/c1-27(2,3)45-25(42)29(7,47-38-26(43)46-28(4,5)6)22-11-9-17-12-18(8-10-21(17)44-22)23(35)36-19-13-30(14-19,15-20(40)16-39)37-24(41)31(32,33)34/h8,10,12,19-20,22,39-40H,9,11,13-16H2,1-7H3,(H2,35,36)(H,37,41)(H,38,43)/t19?,20?,22-,29+,30?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate has a molecular weight of 674.71 g/mol, XLogP of 2.97, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-6-[N'-[3-(2,3-dihydroxypropyl)-3-[(2,2,2-trifluoroacetyl)amino]cyclobutyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is sourced from PubChem (CID 176596233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).