tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol

C76H111BrN10O8 — CID 158352143

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.OCCC1CCNCC1
InChIInChI=1S/C38H55N5O4.C31H41BrN4O3.C7H15NO/c1-5-6-21-43-34-12-8-7-11-33(34)40-36(43)30-10-9-20-42(27-30)35(45)26-31(39-37(46)47-38(2,3)4)25-29-13-15-32(16-14-29)41-22-17-28(18-23-41)19-24-44;1-5-6-18-36-27-12-8-7-11-26(27)34-29(36)23-10-9-17-35(21-23)28(37)20-25(33-30(38)39-31(2,3)4)19-22-13-15-24(32)16-14-22;9-6-3-7-1-4-8-5-2-7/h7-8,11-16,28,30-31,44H,5-6,9-10,17-27H2,1-4H3,(H,39,46);7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38);7-9H,1-6H2/t30-,31-;23-,25-;/m11./s1
InChIKeyGSLIKTVHRQCWQK-QELNEBSMSA-N
MW1372.69 g/mol
LogP13.87
Rot. Bonds23

About tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol (PubChem CID 158352143) has the molecular formula C76H111BrN10O8 and a molecular weight of 1372.69 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol
PubChem CID158352143
Molecular FormulaC76H111BrN10O8
Molecular Weight1372.69 g/mol
Exact Mass1370.78
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.OCCC1CCNCC1
InChIInChI=1S/C38H55N5O4.C31H41BrN4O3.C7H15NO/c1-5-6-21-43-34-12-8-7-11-33(34)40-36(43)30-10-9-20-42(27-30)35(45)26-31(39-37(46)47-38(2,3)4)25-29-13-15-32(16-14-29)41-22-17-28(18-23-41)19-24-44;1-5-6-18-36-27-12-8-7-11-26(27)34-29(36)23-10-9-17-35(21-23)28(37)20-25(33-30(38)39-31(2,3)4)19-22-13-15-24(32)16-14-22;9-6-3-7-1-4-8-5-2-7/h7-8,11-16,28,30-31,44H,5-6,9-10,17-27H2,1-4H3,(H,39,46);7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38);7-9H,1-6H2/t30-,31-;23-,25-;/m11./s1
InChIKeyGSLIKTVHRQCWQK-QELNEBSMSA-N
XLogP13.87
TPSA208.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.69
LogP ≤ 513.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol with MolForge

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Related Compounds

tert-Butyl (R)-1-(4-bromophenyl)-4-((R)-3-(1-(2-fluoroethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-4-oxobutan-2-ylcarbamate
CID 66791847
tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 77191094
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66785104
[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
CID 66786180
[4-[3-[1-(3-Methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
CID 66786181
[(2R)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66786953
tert-butyl (R)-1-(4-bromophenyl)-4-((R)-3-(1-(3-methoxypropyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)-4-oxobutan-2-ylcarbamate
CID 66791560
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791561
tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate
CID 66791598
tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
CID 66791600
tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
CID 66791776
tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 66791924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol (CID 158352143) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol is CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.OCCC1CCNCC1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol?
The InChIKey is GSLIKTVHRQCWQK-QELNEBSMSA-N. The full InChI is InChI=1S/C38H55N5O4.C31H41BrN4O3.C7H15NO/c1-5-6-21-43-34-12-8-7-11-33(34)40-36(43)30-10-9-20-42(27-30)35(45)26-31(39-37(46)47-38(2,3)4)25-29-13-15-32(16-14-29)41-22-17-28(18-23-41)19-24-44;1-5-6-18-36-27-12-8-7-11-26(27)34-29(36)23-10-9-17-35(21-23)28(37)20-25(33-30(38)39-31(2,3)4)19-22-13-15-24(32)16-14-22;9-6-3-7-1-4-8-5-2-7/h7-8,11-16,28,30-31,44H,5-6,9-10,17-27H2,1-4H3,(H,39,46);7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38);7-9H,1-6H2/t30-,31-;23-,25-;/m11./s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol?
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol has a molecular weight of 1372.69 g/mol, XLogP of 13.87, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate;2-piperidin-4-ylethanol is sourced from PubChem (CID 158352143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).