5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate

C31H34F2N4O6 — CID 59531367

IUPAC5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CCN1c1c(F)cc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C31H34F2N4O6/c1-31(2,3)43-30(40)37-17-15-35(29(39)42-21-23-12-8-5-9-13-23)14-16-36(37)27-25(32)18-24(19-26(27)33)34-28(38)41-20-22-10-6-4-7-11-22/h4-13,18-19H,14-17,20-21H2,1-3H3,(H,34,38)
InChIKeyQBHOVAPLQZPZEC-UHFFFAOYSA-N
MW596.63 g/mol
LogP6.32
Rot. Bonds6

About 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate

5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate (PubChem CID 59531367) has the molecular formula C31H34F2N4O6 and a molecular weight of 596.63 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate
PubChem CID59531367
Molecular FormulaC31H34F2N4O6
Molecular Weight596.63 g/mol
Exact Mass596.24
IUPAC Name5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CCN1c1c(F)cc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C31H34F2N4O6/c1-31(2,3)43-30(40)37-17-15-35(29(39)42-21-23-12-8-5-9-13-23)14-16-36(37)27-25(32)18-24(19-26(27)33)34-28(38)41-20-22-10-6-4-7-11-22/h4-13,18-19H,14-17,20-21H2,1-3H3,(H,34,38)
InChIKeyQBHOVAPLQZPZEC-UHFFFAOYSA-N
XLogP6.32
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3,5-difluoro-4-[(1S,5R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]carbamate
CID 11340122
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 54214549
benzyl aziridine-1-carboxylate;silane
CID 158496499
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate (CID 59531367) is 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CCN1c1c(F)cc(NC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate?
The InChIKey is QBHOVAPLQZPZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O6/c1-31(2,3)43-30(40)37-17-15-35(29(39)42-21-23-12-8-5-9-13-23)14-16-36(37)27-25(32)18-24(19-26(27)33)34-28(38)41-20-22-10-6-4-7-11-22/h4-13,18-19H,14-17,20-21H2,1-3H3,(H,34,38).
What are the key properties of 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate?
5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate has a molecular weight of 596.63 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 2-[2,6-difluoro-4-(phenylmethoxycarbonylamino)phenyl]-1,2,5-triazepane-1,5-dicarboxylate is sourced from PubChem (CID 59531367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).