tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine

C127H188N8O12S5 — CID 161051452

IUPACtert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3ccc4ccccc43)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3cccn3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCC(N)C3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1
InChIInChI=1S/C28H46N2O4S.C27H37NO2S.C27H35NO2S.C23H38N2O2S.C22H32N2O2S/c1-27(2,3)34-26(31)29-24-17-18-30(19-24)25-15-13-22(14-16-25)8-7-21-9-11-23(12-10-21)20-35(32,33)28(4,5)6;2*1-27(2,3)31(29,30)20-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)28-19-18-24-6-4-5-7-26(24)28;1-23(2,3)28(26,27)17-20-8-6-18(7-9-20)4-5-19-10-12-22(13-11-19)25-15-14-21(24)16-25;1-22(2,3)27(25,26)17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-15-23-24/h13-16,21,23-24H,7-12,17-20H2,1-6H3,(H,29,31);4-7,14-17,21,23H,8-13,18-20H2,1-3H3;4-7,14-19,21,23H,8-13,20H2,1-3H3;10-13,18,20-21H,4-9,14-17,24H2,1-3H3;4,11-16,18,20H,5-10,17H2,1-3H3
InChIKeyUCEQGXAQMALXLF-UHFFFAOYSA-N
MW2179.28 g/mol
LogP27.66
Rot. Bonds31

About tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine

tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine (PubChem CID 161051452) has the molecular formula C127H188N8O12S5 and a molecular weight of 2179.28 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine
PubChem CID161051452
Molecular FormulaC127H188N8O12S5
Molecular Weight2179.28 g/mol
Exact Mass2177.30
IUPAC Nametert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3ccc4ccccc43)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3cccn3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCC(N)C3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1
InChIInChI=1S/C28H46N2O4S.C27H37NO2S.C27H35NO2S.C23H38N2O2S.C22H32N2O2S/c1-27(2,3)34-26(31)29-24-17-18-30(19-24)25-15-13-22(14-16-25)8-7-21-9-11-23(12-10-21)20-35(32,33)28(4,5)6;2*1-27(2,3)31(29,30)20-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)28-19-18-24-6-4-5-7-26(24)28;1-23(2,3)28(26,27)17-20-8-6-18(7-9-20)4-5-19-10-12-22(13-11-19)25-15-14-21(24)16-25;1-22(2,3)27(25,26)17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-15-23-24/h13-16,21,23-24H,7-12,17-20H2,1-6H3,(H,29,31);4-7,14-17,21,23H,8-13,18-20H2,1-3H3;4-7,14-19,21,23H,8-13,20H2,1-3H3;10-13,18,20-21H,4-9,14-17,24H2,1-3H3;4,11-16,18,20H,5-10,17H2,1-3H3
InChIKeyUCEQGXAQMALXLF-UHFFFAOYSA-N
XLogP27.66
TPSA267.52 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.28
LogP ≤ 527.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine?
The IUPAC name of tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine (CID 161051452) is tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine is CC(C)(C)OC(=O)NC1CCN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3ccc4ccccc43)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3cccn3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCC(N)C3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine?
The InChIKey is UCEQGXAQMALXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4S.C27H37NO2S.C27H35NO2S.C23H38N2O2S.C22H32N2O2S/c1-27(2,3)34-26(31)29-24-17-18-30(19-24)25-15-13-22(14-16-25)8-7-21-9-11-23(12-10-21)20-35(32,33)28(4,5)6;2*1-27(2,3)31(29,30)20-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)28-19-18-24-6-4-5-7-26(24)28;1-23(2,3)28(26,27)17-20-8-6-18(7-9-20)4-5-19-10-12-22(13-11-19)25-15-14-21(24)16-25;1-22(2,3)27(25,26)17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-15-23-24/h13-16,21,23-24H,7-12,17-20H2,1-6H3,(H,29,31);4-7,14-17,21,23H,8-13,18-20H2,1-3H3;4-7,14-19,21,23H,8-13,20H2,1-3H3;10-13,18,20-21H,4-9,14-17,24H2,1-3H3;4,11-16,18,20H,5-10,17H2,1-3H3.
What are the key properties of tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine?
tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine has a molecular weight of 2179.28 g/mol, XLogP of 27.66, 31 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 161051452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).