tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate

C30H49N3O5S — CID 90700041

IUPACtert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate
SMILESCCC(C(=O)NC1CCN(CCC(NC(=O)OC(C)(C)C)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H49N3O5S/c1-6-26(22-12-14-25(15-13-22)39(5,36)37)28(34)31-24-16-19-33(20-17-24)21-18-27(23-10-8-7-9-11-23)32-29(35)38-30(2,3)4/h12-15,23-24,26-27H,6-11,16-21H2,1-5H3,(H,31,34)(H,32,35)
InChIKeyBPAWSKALWURAJP-UHFFFAOYSA-N
MW563.81 g/mol
LogP5.03
Rot. Bonds10

About tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate

tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate (PubChem CID 90700041) has the molecular formula C30H49N3O5S and a molecular weight of 563.81 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate
PubChem CID90700041
Molecular FormulaC30H49N3O5S
Molecular Weight563.81 g/mol
Exact Mass563.34
IUPAC Nametert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate
SMILESCCC(C(=O)NC1CCN(CCC(NC(=O)OC(C)(C)C)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H49N3O5S/c1-6-26(22-12-14-25(15-13-22)39(5,36)37)28(34)31-24-16-19-33(20-17-24)21-18-27(23-10-8-7-9-11-23)32-29(35)38-30(2,3)4/h12-15,23-24,26-27H,6-11,16-21H2,1-5H3,(H,31,34)(H,32,35)
InChIKeyBPAWSKALWURAJP-UHFFFAOYSA-N
XLogP5.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate with MolForge

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Related Compounds

(S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 16073660
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 11635721
N-((1S)-3-(4-(N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590681
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011734
(R)-N-ethyl-N-(1-(3-(3-isopropylphenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073672
N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 18442936
N-[1-(3,3-Diphenyl-propyl)-piperidin-4-yl]-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44392096
N-Ethyl-N-{1-[3-(4-fluoro-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404605
N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-(4-methylsulfanyl-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-acetamide
CID 44404724
N-allyl-N-(1-(3,3-diphenylpropyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 11421221
N-Cyclopropyl-N-[1-(3,3-diphenyl-propyl)-piperidin-4-yl]-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44392137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate (CID 90700041) is tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate is CCC(C(=O)NC1CCN(CCC(NC(=O)OC(C)(C)C)C2CCCCC2)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate?
The InChIKey is BPAWSKALWURAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O5S/c1-6-26(22-12-14-25(15-13-22)39(5,36)37)28(34)31-24-16-19-33(20-17-24)21-18-27(23-10-8-7-9-11-23)32-29(35)38-30(2,3)4/h12-15,23-24,26-27H,6-11,16-21H2,1-5H3,(H,31,34)(H,32,35).
What are the key properties of tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate?
tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate has a molecular weight of 563.81 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclohexyl-3-[4-[2-(4-methylsulfonylphenyl)butanoylamino]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 90700041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).