benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C35H50N4O6S — CID 169102186

IUPACbenzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C3CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2)CC1
InChIInChI=1S/C35H50N4O6S/c1-35(2,3)45-33(40)36-31-16-22-39(23-17-31)46(42,43)32-11-7-10-30(24-32)29-14-18-37(19-15-29)25-27-12-20-38(21-13-27)34(41)44-26-28-8-5-4-6-9-28/h4-11,24,27,29,31H,12-23,25-26H2,1-3H3,(H,36,40)
InChIKeyOIFOOERYCDKMKY-UHFFFAOYSA-N
MW654.87 g/mol
LogP5.59
Rot. Bonds8

About benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169102186) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID169102186
Molecular FormulaC35H50N4O6S
Molecular Weight654.87 g/mol
Exact Mass654.35
IUPAC Namebenzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C3CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2)CC1
InChIInChI=1S/C35H50N4O6S/c1-35(2,3)45-33(40)36-31-16-22-39(23-17-31)46(42,43)32-11-7-10-30(24-32)29-14-18-37(19-15-29)25-27-12-20-38(21-13-27)34(41)44-26-28-8-5-4-6-9-28/h4-11,24,27,29,31H,12-23,25-26H2,1-3H3,(H,36,40)
InChIKeyOIFOOERYCDKMKY-UHFFFAOYSA-N
XLogP5.59
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl N-[1-[3-[1-[[1-[3-cyano-4-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
CID 174271214
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[2-[[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
CID 167440013
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 169102186) is benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cccc(C3CCN(CC4CCN(C(=O)OCc5ccccc5)CC4)CC3)c2)CC1.
What is the InChIKey of benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OIFOOERYCDKMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-35(2,3)45-33(40)36-31-16-22-39(23-17-31)46(42,43)32-11-7-10-30(24-32)29-14-18-37(19-15-29)25-27-12-20-38(21-13-27)34(41)44-26-28-8-5-4-6-9-28/h4-11,24,27,29,31H,12-23,25-26H2,1-3H3,(H,36,40).
What are the key properties of benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 654.87 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).