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

C31H41BrN4O3 — CID 66791561

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C31H41BrN4O3/c1-5-6-18-36-27-12-8-7-11-26(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/h7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38)/t23-,25-/m1/s1
InChIKeyLGVBGFWZMGYRQL-ILBGXUMGSA-N
MW597.60 g/mol
LogP6.83
Rot. Bonds9

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)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791561) has the molecular formula C31H41BrN4O3 and a molecular weight of 597.60 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.

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
PubChem CID66791561
Molecular FormulaC31H41BrN4O3
Molecular Weight597.60 g/mol
Exact Mass596.24
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C31H41BrN4O3/c1-5-6-18-36-27-12-8-7-11-26(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/h7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38)/t23-,25-/m1/s1
InChIKeyLGVBGFWZMGYRQL-ILBGXUMGSA-N
XLogP6.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.60
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
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 (CID 66791561) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
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?
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 is CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.
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?
The InChIKey is LGVBGFWZMGYRQL-ILBGXUMGSA-N. The full InChI is InChI=1S/C31H41BrN4O3/c1-5-6-18-36-27-12-8-7-11-26(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/h7-8,11-16,23,25H,5-6,9-10,17-21H2,1-4H3,(H,33,38)/t23-,25-/m1/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)-1-(4-bromophenyl)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 597.60 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 66791561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).