tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate

C31H44FN3O5S — CID 142243657

IUPACtert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](CNC(=O)OC(C)(C)C)c2cccc(F)c2)CC1
InChIInChI=1S/C31H44FN3O5S/c1-6-35(29(36)20-23-10-12-28(13-11-23)41(5,38)39)27-15-18-34(19-16-27)17-14-25(24-8-7-9-26(32)21-24)22-33-30(37)40-31(2,3)4/h7-13,21,25,27H,6,14-20,22H2,1-5H3,(H,33,37)/t25-/m1/s1
InChIKeyXXJRAKPWDLGORL-RUZDIDTESA-N
MW589.77 g/mol
LogP4.78
Rot. Bonds11

About tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate

tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate (PubChem CID 142243657) has the molecular formula C31H44FN3O5S and a molecular weight of 589.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate
PubChem CID142243657
Molecular FormulaC31H44FN3O5S
Molecular Weight589.77 g/mol
Exact Mass589.30
IUPAC Nametert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](CNC(=O)OC(C)(C)C)c2cccc(F)c2)CC1
InChIInChI=1S/C31H44FN3O5S/c1-6-35(29(36)20-23-10-12-28(13-11-23)41(5,38)39)27-15-18-34(19-16-27)17-14-25(24-8-7-9-26(32)21-24)22-33-30(37)40-31(2,3)4/h7-13,21,25,27H,6,14-20,22H2,1-5H3,(H,33,37)/t25-/m1/s1
InChIKeyXXJRAKPWDLGORL-RUZDIDTESA-N
XLogP4.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate (CID 142243657) is tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](CNC(=O)OC(C)(C)C)c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate?
The InChIKey is XXJRAKPWDLGORL-RUZDIDTESA-N. The full InChI is InChI=1S/C31H44FN3O5S/c1-6-35(29(36)20-23-10-12-28(13-11-23)41(5,38)39)27-15-18-34(19-16-27)17-14-25(24-8-7-9-26(32)21-24)22-33-30(37)40-31(2,3)4/h7-13,21,25,27H,6,14-20,22H2,1-5H3,(H,33,37)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate?
tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate has a molecular weight of 589.77 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-2-(3-fluorophenyl)butyl]carbamate is sourced from PubChem (CID 142243657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).