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

C31H41BrN4O4 — CID 66791560

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C31H41BrN4O4/c1-31(2,3)40-30(38)33-25(19-22-12-14-24(32)15-13-22)20-28(37)35-16-7-9-23(21-35)29-34-26-10-5-6-11-27(26)36(29)17-8-18-39-4/h5-6,10-15,23,25H,7-9,16-21H2,1-4H3,(H,33,38)/t23-,25-/m1/s1
InChIKeyPOCJKCSJZOSOMI-ILBGXUMGSA-N
MW613.60 g/mol
LogP6.07
Rot. Bonds10

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

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791560) has the molecular formula C31H41BrN4O4 and a molecular weight of 613.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
PubChem CID66791560
Molecular FormulaC31H41BrN4O4
Molecular Weight613.60 g/mol
Exact Mass612.23
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C31H41BrN4O4/c1-31(2,3)40-30(38)33-25(19-22-12-14-24(32)15-13-22)20-28(37)35-16-7-9-23(21-35)29-34-26-10-5-6-11-27(26)36(29)17-8-18-39-4/h5-6,10-15,23,25H,7-9,16-21H2,1-4H3,(H,33,38)/t23-,25-/m1/s1
InChIKeyPOCJKCSJZOSOMI-ILBGXUMGSA-N
XLogP6.07
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-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-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66791560) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-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-(3-methoxypropyl)benzimidazol-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-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([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-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is POCJKCSJZOSOMI-ILBGXUMGSA-N. The full InChI is InChI=1S/C31H41BrN4O4/c1-31(2,3)40-30(38)33-25(19-22-12-14-24(32)15-13-22)20-28(37)35-16-7-9-23(21-35)29-34-26-10-5-6-11-27(26)36(29)17-8-18-39-4/h5-6,10-15,23,25H,7-9,16-21H2,1-4H3,(H,33,38)/t23-,25-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 613.60 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).