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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine

C82H109BrN12O6 — CID 161463170

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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine
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(N4CCN(c5ccccc5)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C41H54N6O3.C31H41BrN4O3.C10H14N2/c1-5-6-23-47-37-17-11-10-16-36(37)43-39(47)32-13-12-22-46(30-32)38(48)29-33(42-40(49)50-41(2,3)4)28-31-18-20-35(21-19-31)45-26-24-44(25-27-45)34-14-8-7-9-15-34;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;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h7-11,14-21,32-33H,5-6,12-13,22-30H2,1-4H3,(H,42,49);7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38);1-5,11H,6-9H2/t32-,33-;23-,25-;/m11./s1
InChIKeyWCBUNMJHTNDISA-WSYAGEHRSA-N
MW1438.76 g/mol
LogP15.32
Rot. Bonds21

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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine

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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine (PubChem CID 161463170) has the molecular formula C82H109BrN12O6 and a molecular weight of 1438.76 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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine.

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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine
PubChem CID161463170
Molecular FormulaC82H109BrN12O6
Molecular Weight1438.76 g/mol
Exact Mass1436.78
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine
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(N4CCN(c5ccccc5)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C41H54N6O3.C31H41BrN4O3.C10H14N2/c1-5-6-23-47-37-17-11-10-16-36(37)43-39(47)32-13-12-22-46(30-32)38(48)29-33(42-40(49)50-41(2,3)4)28-31-18-20-35(21-19-31)45-26-24-44(25-27-45)34-14-8-7-9-15-34;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;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h7-11,14-21,32-33H,5-6,12-13,22-30H2,1-4H3,(H,42,49);7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38);1-5,11H,6-9H2/t32-,33-;23-,25-;/m11./s1
InChIKeyWCBUNMJHTNDISA-WSYAGEHRSA-N
XLogP15.32
TPSA174.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.76
LogP ≤ 515.32
H-Bond Donors ≤ 53
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine with MolForge

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Related Compounds

[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66786621
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
tert-butyl N-[(2R)-1-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 117745019
tert-butyl N-[(2R)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 117745020
tert-butyl N-[(2R)-1-[4-(7-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 117745040
tert-butyl N-[(2R)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 117745041
tert-butyl N-[1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 123358516
tert-butyl N-[1-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 123619497
tert-butyl N-[1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)phenyl]-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 124009330
tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 54286959
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 66785104

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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine?
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine (CID 161463170) 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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine.
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine?
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine 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(N4CCN(c5ccccc5)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.c1ccc(N2CCNCC2)cc1.
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine?
The InChIKey is WCBUNMJHTNDISA-WSYAGEHRSA-N. The full InChI is InChI=1S/C41H54N6O3.C31H41BrN4O3.C10H14N2/c1-5-6-23-47-37-17-11-10-16-36(37)43-39(47)32-13-12-22-46(30-32)38(48)29-33(42-40(49)50-41(2,3)4)28-31-18-20-35(21-19-31)45-26-24-44(25-27-45)34-14-8-7-9-15-34;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;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h7-11,14-21,32-33H,5-6,12-13,22-30H2,1-4H3,(H,42,49);7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38);1-5,11H,6-9H2/t32-,33-;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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine?
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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine has a molecular weight of 1438.76 g/mol, XLogP of 15.32, 21 rotatable bonds, 3 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]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamate;1-phenylpiperazine is sourced from PubChem (CID 161463170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).