cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate

C32H40F4N4O7 — CID 139176912

IUPACcis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)OCc1ccccc1
InChIInChI=1S/C32H40F4N4O7/c1-28(2,3)47-27(45)40-21-11-15-31(21,35)25(43)38-19-9-13-29(19,33)23(41)37-20-10-14-30(20,34)24(42)39-22-12-16-32(22,36)26(44)46-17-18-7-5-4-6-8-18/h4-8,19-22H,9-17H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,40,45)/t19-,20-,21-,22-,29-,30-,31-,32-/m0/s1
InChIKeyLZZJXSIKXRAUCG-GIHJIRILSA-N
MW668.69 g/mol
LogP3.09
Rot. Bonds10

About cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate

cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate (PubChem CID 139176912) has the molecular formula C32H40F4N4O7 and a molecular weight of 668.69 g/mol. Its IUPAC name is cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
PubChem CID139176912
Molecular FormulaC32H40F4N4O7
Molecular Weight668.69 g/mol
Exact Mass668.28
IUPAC Namecis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)OCc1ccccc1
InChIInChI=1S/C32H40F4N4O7/c1-28(2,3)47-27(45)40-21-11-15-31(21,35)25(43)38-19-9-13-29(19,33)23(41)37-20-10-14-30(20,34)24(42)39-22-12-16-32(22,36)26(44)46-17-18-7-5-4-6-8-18/h4-8,19-22H,9-17H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,40,45)/t19-,20-,21-,22-,29-,30-,31-,32-/m0/s1
InChIKeyLZZJXSIKXRAUCG-GIHJIRILSA-N
XLogP3.09
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.69
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate (CID 139176912) is cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)N[C@H]1CC[C@@]1(F)C(=O)OCc1ccccc1.
What is the InChIKey of cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The InChIKey is LZZJXSIKXRAUCG-GIHJIRILSA-N. The full InChI is InChI=1S/C32H40F4N4O7/c1-28(2,3)47-27(45)40-21-11-15-31(21,35)25(43)38-19-9-13-29(19,33)23(41)37-20-10-14-30(20,34)24(42)39-22-12-16-32(22,36)26(44)46-17-18-7-5-4-6-8-18/h4-8,19-22H,9-17H2,1-3H3,(H,37,41)(H,38,43)(H,39,42)(H,40,45)/t19-,20-,21-,22-,29-,30-,31-,32-/m0/s1.
What are the key properties of cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate has a molecular weight of 668.69 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 139176912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).