tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate

C37H42N4O7S — CID 171698385

IUPACtert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)C2OC3(CCN(C(=O)C(Cc4cccc(C#N)c4)NC(=O)OC(C)(C)C)CC3)c3ccccc32)cc1
InChIInChI=1S/C37H42N4O7S/c1-24(2)49(45,46)28-15-13-27(14-16-28)39-33(42)32-29-11-6-7-12-30(29)37(47-32)17-19-41(20-18-37)34(43)31(40-35(44)48-36(3,4)5)22-25-9-8-10-26(21-25)23-38/h6-16,21,24,31-32H,17-20,22H2,1-5H3,(H,39,42)(H,40,44)
InChIKeyKIKYOLKWZWFCQV-UHFFFAOYSA-N
MW686.83 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate

tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate (PubChem CID 171698385) has the molecular formula C37H42N4O7S and a molecular weight of 686.83 g/mol. Its IUPAC name is tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate
PubChem CID171698385
Molecular FormulaC37H42N4O7S
Molecular Weight686.83 g/mol
Exact Mass686.28
IUPAC Nametert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate
SMILESCC(C)S(=O)(=O)c1ccc(NC(=O)C2OC3(CCN(C(=O)C(Cc4cccc(C#N)c4)NC(=O)OC(C)(C)C)CC3)c3ccccc32)cc1
InChIInChI=1S/C37H42N4O7S/c1-24(2)49(45,46)28-15-13-27(14-16-28)39-33(42)32-29-11-6-7-12-30(29)37(47-32)17-19-41(20-18-37)34(43)31(40-35(44)48-36(3,4)5)22-25-9-8-10-26(21-25)23-38/h6-16,21,24,31-32H,17-20,22H2,1-5H3,(H,39,42)(H,40,44)
InChIKeyKIKYOLKWZWFCQV-UHFFFAOYSA-N
XLogP5.40
TPSA154.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylic acid
CID 134304916
[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid
CID 122516306
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 171682106
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 56851708
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40944603
tert-butyl N-[3-[[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]-3-oxo-1-(4-phenylphenyl)propyl]carbamate
CID 23002655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate (CID 171698385) is tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate is CC(C)S(=O)(=O)c1ccc(NC(=O)C2OC3(CCN(C(=O)C(Cc4cccc(C#N)c4)NC(=O)OC(C)(C)C)CC3)c3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate?
The InChIKey is KIKYOLKWZWFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7S/c1-24(2)49(45,46)28-15-13-27(14-16-28)39-33(42)32-29-11-6-7-12-30(29)37(47-32)17-19-41(20-18-37)34(43)31(40-35(44)48-36(3,4)5)22-25-9-8-10-26(21-25)23-38/h6-16,21,24,31-32H,17-20,22H2,1-5H3,(H,39,42)(H,40,44).
What are the key properties of tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate?
tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate has a molecular weight of 686.83 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate is sourced from PubChem (CID 171698385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).